#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2023-07-31 at 19:07:02
#  Using CIFtbx version 3.0.4  1 Sep 2006

#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4.5
#  Request file    : c:\program files (x86)\wingx\files\archive.reqdat
#  CIF files read  : shelx project

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_global

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date            2023-07-31
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.4.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?

#------------------ AUTHOR DETAILS -------------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name       ' ,  '
_publ_contact_author_address
;

;
_publ_contact_author_email       ' '
_publ_contact_author_fax         ' '
_publ_contact_author_phone       ' '


# Insert blank lines between references

_publ_section_references
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.

Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.

Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.

Bruker (2012) APEX2 (Version 2012.10-0), SAINT (version 8.27B), SADABS
(version 2012/1), BrukerAXS Inc, Madison, Wisconsin, USA.

ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.

CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS).
Enraf-Nonius, Delft, The Netherlands.

Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388.

CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON.
Chemical Crystallography Laboratory, Oxford, England.

CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006).
Program name(s). Oxford Diffraction Ltd, Abingdon, England.

CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. &
Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.

COLLECT: Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.

DENZO/SCALEPACK:  Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology,
Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr
& R. M. Sweet, pp. 307-326. New York: Academic Press.

DIAMOND: Brandenburg, K.(2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.

DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt,
Germany.

DIFABS: Walker, N. &  Stuart, D. (1983). Acta Cryst., A39, 158 - 166.

DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.

DIRDIF-2008: Beurskens, P.T., Beurskens, G., de Gelder, R., Garciía-Granda,
S., Gould, R.O. & Smits, J.M.M. (2008) The DIRDIF-2008 program
system, Crystallography Laboratory, Radboud University  Nijmegen,
The Netherlands.

EDMA: Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012) J. Appl. Cryst.
45, 575-580.

enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler,
M. (2004). J. Appl. Cryst. 37, 335-338.

EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs,
A. M. M. (2003). J. Appl. Cryst. 36, 220-229.

JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics,
Czech Academy of Sciences, Prague, Czech Republic.

MERCURY: Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington,
P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R.,
van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.

MOGUL: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell,
W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris,
S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.

ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge
National Laboratory, Tennessee, USA.

ORTEPIII:  Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII.
Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.

ORTEP-3: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.

PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659.

PLATON: Spek, A. L. (2009). Acta. Cryst. D65, 148-155.

PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan.

PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan.

PublCIF: Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.

SCHAKAL: Keller, E. (1999) University of Freiburg, Germany.

SHELX: Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.

SHELXD: Schneider, T. R. & Sheldrick, G. M. (2002) Acta Cryst. D58, 1772-1779.

SHELXT: Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.

SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla,
M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. &
Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.

SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.

SIR2004: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R.
(2005). J. Appl. Cryst. 38, 381-388.

SIR2008 & IL MILIONE: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D.,
& Spagna, R. (2007). J. Appl. Cryst. 40, 609-613.

SIR2011: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., Giacovazzo, C., Mallamo, M., Mazzone, A., Polidori, G.
& Spagna, R. (2012). J. Appl. Cryst. 45, 357-361.

SUPERFLIP: Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790.

TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC,
The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.

WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.

X-AREA, X-RED, X-RED32, X-SHAPE:  Stoe & Cie (2002). Program name(s).
Stoe & Cie GmbH, Darmstadt, Germany.

XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.

XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc.,
Madison, Wisconsin, USA.

;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_shelx

_audit_creation_date                    2023-07-31T19:07:02-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
_audit_conform_dict_name                cif_core.dic
_audit_conform_dict_version             2.4.5
_audit_conform_dict_location            ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category                FI

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum                   'P2 S7 Tl V'
_chemical_formula_weight                541.67
_chemical_absolute_configuration        unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M          'C 2 2 21'
_symmetry_space_group_name_Hall         'C 2c 2'
_symmetry_Int_Tables_number             20
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                          8.5346(3)
_cell_length_b                          9.4968(2)
_cell_length_c                          12.4258(4)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            1007.13(5)
_cell_formula_units_Z                   4
_cell_measurement_temperature           158(2)
_cell_measurement_reflns_used           6314
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.48
_cell_measurement_wavelength            0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max                 0.168
_exptl_crystal_size_mid                 0.156
_exptl_crystal_size_min                 0.04
_exptl_crystal_density_diffrn           3.572
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    984
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 0 1 0.02
0 0 -1 0.02
1 1 0 0.078
-1 -1 0 0.078
1 -1 0 0.084
-1 1 0 0.084
0 1 0 0.086
0 -1 0 0.086
-1 1 2 0.064
-1 1 -2 0.066


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           18.605
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min         0.1363
_exptl_absorpt_correction_T_max         0.3563
_shelx_estimated_absorpt_T_min          0.146
_shelx_estimated_absorpt_T_max          0.523

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             158(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         'horizonally mounted graphite crystal'
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_detector_area_resol_mean        9
_diffrn_orient_matrix_ub_11             -0.071041
_diffrn_orient_matrix_ub_12             0.019249
_diffrn_orient_matrix_ub_13             -0.062285
_diffrn_orient_matrix_ub_21             -0.082119
_diffrn_orient_matrix_ub_22             0.03549
_diffrn_orient_matrix_ub_23             0.050593
_diffrn_orient_matrix_ub_31             0.044029
_diffrn_orient_matrix_ub_32             0.097251
_diffrn_orient_matrix_ub_33             -0.006135
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_standards_number                0
_diffrn_standards_interval_time         .
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?
_diffrn_reflns_av_R_equivalents         0.1678
_diffrn_reflns_av_unetI/netI            0.0938
_diffrn_reflns_number                   3825
_diffrn_reflns_limit_h_min              -9
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              -12
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -16
_diffrn_reflns_limit_l_max              13
_diffrn_reflns_theta_min                3.209
_diffrn_reflns_theta_max                27.469
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        1
_diffrn_measured_fraction_theta_max
                                        0.994
_diffrn_reflns_Laue_measured_fraction_full
                                        1
_diffrn_reflns_Laue_measured_fraction_max
                                        0.994
_diffrn_reflns_point_group_measured_fraction_full
                                        1
_diffrn_reflns_point_group_measured_fraction_max
                                        0.997
_reflns_Friedel_fraction_full           1
_reflns_Friedel_fraction_max            1
_reflns_Friedel_coverage                0.714
_reflns_number_total                    1155
_reflns_number_gt                       1126
_reflns_threshold_expression            'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection              'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics           'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number            2018/3
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
             'w=1/[σ²(Fo²)+(0.0500P)²+20.3802P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           undef
_refine_ls_extinction_method            none
_refine_ls_number_reflns                1155
_refine_ls_number_parameters            52
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.0674
_refine_ls_R_factor_gt                  0.0666
_refine_ls_wR_factor_ref                0.1744
_refine_ls_wR_factor_gt                 0.1737
_refine_ls_goodness_of_fit_ref          1.417
_refine_ls_restrained_S_all             1.417
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_ls_abs_structure_details
;
 Flack x determined using 411 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack          -0.023(11)
_refine_diff_density_max                4.283
_refine_diff_density_min                -3.116
_refine_diff_density_rms                0.466

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_site_symmetry_order
    _atom_site_calc_flag
    _atom_site_refinement_flags_posn
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
Tl1 Tl 0.08223(14) 0.5 0.5 0.0612(7) Uani 1 2 d S T P . .
V1 V 0.5 0.6018(4) 0.75 0.0111(7) Uani 1 2 d S T P . .
P1 P 0.3098(5) 0.2447(4) 0.7063(3) 0.0114(8) Uani 1 1 d . . . . .
S1 S 0.1877(5) 0.1265(4) 0.6022(3) 0.0134(8) Uani 1 1 d . . . . .
S2 S 0.1739(4) 0.2678(4) 0.8390(3) 0.0151(8) Uani 1 1 d . . . . .
S3 S 0.5 0.1091(6) 0.75 0.0184(12) Uani 1 2 d S T P . .
S4 S 0.3922(5) 0.4183(4) 0.6313(3) 0.0142(8) Uani 1 1 d . . . . .

loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_23
    _atom_site_aniso_U_13
    _atom_site_aniso_U_12
Tl1 0.0239(7) 0.1284(18) 0.0314(7) 0.0157(8) 0 0
V1 0.0050(16) 0.0111(17) 0.0171(17) 0 0.0013(13) 0
P1 0.0046(14) 0.0103(18) 0.0193(18) 0.0004(14) -0.0008(15) -0.0020(15)
S1 0.0068(16) 0.0158(19) 0.0176(17) -0.0040(13) 0.0014(14) -0.0053(15)
S2 0.0110(19) 0.0162(19) 0.0179(18) -0.0020(13) 0.0018(13) -0.0050(15)
S3 0.007(2) 0.012(2) 0.036(3) 0 -0.004(2) 0
S4 0.0119(17) 0.0129(19) 0.0178(17) 0.0010(13) -0.0003(14) -0.0051(14)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
V1 S2 2.431(5) 5 ?
V1 S2 2.431(5) 7_556 ?
V1 S1 2.448(4) 7_556 ?
V1 S1 2.448(4) 5 ?
V1 S4 2.462(5) 3_656 ?
V1 S4 2.462(5) . ?
P1 S1 2.004(6) . ?
P1 S4 2.020(6) . ?
P1 S2 2.028(7) . ?
P1 S3 2.142(5) . ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
S2 V1 S2 99.2(2) 5 7_556 ?
S2 V1 S1 89.79(15) 5 7_556 ?
S2 V1 S1 83.09(14) 7_556 7_556 ?
S2 V1 S1 83.09(14) 5 5 ?
S2 V1 S1 89.79(15) 7_556 5 ?
S1 V1 S1 169.0(3) 7_556 5 ?
S2 V1 S4 87.60(14) 5 3_656 ?
S2 V1 S4 163.68(14) 7_556 3_656 ?
S1 V1 S4 82.12(13) 7_556 3_656 ?
S1 V1 S4 105.82(15) 5 3_656 ?
S2 V1 S4 163.68(14) 5 . ?
S2 V1 S4 87.60(14) 7_556 . ?
S1 V1 S4 105.82(15) 7_556 . ?
S1 V1 S4 82.12(13) 5 . ?
S4 V1 S4 89.8(2) 3_656 . ?
S1 P1 S4 109.9(2) . . ?
S1 P1 S2 106.7(2) . . ?
S4 P1 S2 119.1(3) . . ?
S1 P1 S3 102.7(2) . . ?
S4 P1 S3 110.1(2) . . ?
S2 P1 S3 107.0(2) . . ?
P1 S1 V1 84.84(19) . 5_445 ?
P1 S2 V1 84.79(19) . 5_445 ?
P1 S3 P1 106.1(3) . 3_656 ?
P1 S4 V1 115.6(2) . . ?

_iucr_refine_instructions_details
;
TITL shelxt_a.res in C222(1)
    shelx.res
    created by SHELXL-2018/3 at 19:06:04 on 31-Jul-2023
REM Old TITL shelx in C2221
REM SHELXT solution in C222(1): R1 0.252, Rweak 0.068, Alpha 0.006
REM <I/s>   2.336 for    7 systematic absences,  Orientation as input
REM Flack x =  0.025 ( 0.017 ) from   412 Parsons' quotients
REM Formula found by SHELXT:  Tl V10

CELL  0.71073   8.5346   9.4968  12.4258   90.000   90.000   90.000
ZERR    4.000   0.0003   0.0002   0.0004    0.000    0.000    0.000
LATT -7
SYMM -X, -Y, 1/2+Z
SYMM -X, Y, 1/2-Z
SYMM X, -Y, -Z
SFAC P S TL V
UNIT  8    28   4    4
TEMP -115
SIZE 0.04 0.156 0.168
L.S. 10
ACTA
BOND
LIST 4
FMAP 2
PLAN 20
WGHT    0.050000   20.380198
FVAR       0.16377
TL1   3    0.082234    0.500000    0.500000    10.50000    0.02389    0.12836 =
         0.03144    0.01569    0.00000    0.00000
V1    4    0.500000    0.601841    0.750000    10.50000    0.00498    0.01109 =
         0.01712    0.00000    0.00132    0.00000
P1    1    0.309802    0.244729    0.706280    11.00000    0.00455    0.01032 =
         0.01927    0.00045   -0.00080   -0.00203
S1    2    0.187689    0.126495    0.602247    11.00000    0.00681    0.01576 =
         0.01762   -0.00400    0.00142   -0.00529
S2    2    0.173940    0.267758    0.839012    11.00000    0.01104    0.01624 =
         0.01790   -0.00201    0.00176   -0.00500
S3    2    0.500000    0.109080    0.750000    10.50000    0.00674    0.01205 =
         0.03646    0.00000   -0.00375    0.00000
S4    2    0.392199    0.418263    0.631280    11.00000    0.01186    0.01295 =
         0.01784    0.00100   -0.00032   -0.00511
HKLF 4




REM  shelxt_a.res in C222(1)
REM wR2 = 0.1744, GooF = S = 1.417, Restrained GooF = 1.417 for all data
REM R1 = 0.0666 for 1126 Fo > 4sig(Fo) and 0.0674 for all 1155 data
REM 52 parameters refined using 0 restraints

END

WGHT      0.1034     16.0793

REM Highest difference peak  4.283,  deepest hole -3.116,  1-sigma level  0.466
Q1    1   0.0819  0.5014  0.4351  11.00000  0.05    4.28
Q2    1   0.4994  0.6036  0.8179  11.00000  0.05    1.59
Q3    1   0.5062  0.0988  0.8189  11.00000  0.05    1.28
Q4    1   0.1205  0.4588  0.3594  11.00000  0.05    1.17
Q5    1   0.3175  0.2476  0.7698  11.00000  0.05    1.12
Q6    1   0.3978  0.4065  0.6902  11.00000  0.05    1.11
Q7    1   0.4012  0.4174  0.5716  11.00000  0.05    1.10
Q8    1   0.1802  0.1686  0.5305  11.00000  0.05    1.04
Q9    1   0.1789  0.1272  0.5323  11.00000  0.05    0.98
Q10   1   0.2991  0.2344  0.6386  11.00000  0.05    0.97
Q11   1   0.1529  0.2636  0.7666  11.00000  0.05    0.90
Q12   1   0.1841  0.3021  0.7794  11.00000  0.05    0.88
Q13   1   0.1406  0.1232  0.6727  11.00000  0.05    0.88
Q14   1   0.4074  0.5421  0.8284  11.00000  0.05    0.81
Q15   1   0.2080  0.1426  0.6610  11.00000  0.05    0.80
Q16   1   0.1891  0.2893  0.9002  11.00000  0.05    0.79
Q17   1   0.2386  0.1183  0.6702  11.00000  0.05    0.76
Q18   1   0.2993  0.2164  0.9128  11.00000  0.05    0.71
Q19   1   0.1009  0.5637  0.3580  11.00000  0.05    0.71
Q20   1   0.1048  0.2731  0.9214  11.00000  0.05    0.71
;

# END of CIF
