#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2020-08-03 at 13:43:56
#  Using CIFtbx version 3.0.4  1 Sep 2006
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4.3
#  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            2020-08-03
_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. (2008). Acta Cryst. A64, 112-122.
 
SHELXD: Schneider, T. R. & Sheldrick, G. M. (2002) Acta Cryst. D58, 1772-1779.
 
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                    2020-08-03T13:43:56-00:00
_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
_publ_requested_category                FI
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_formula_sum                   'Cr P2 S7 Tl'
_chemical_formula_weight                542.73
_chemical_absolute_configuration        unk
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M          'P 21 21 21'
_symmetry_space_group_name_Hall         'P 2ac 2ab'
_symmetry_Int_Tables_number             19
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
 
_cell_length_a                          8.4741(5)
_cell_length_b                          9.5142(8)
_cell_length_c                          12.2669(12)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            989.01(14)
_cell_formula_units_Z                   4
_cell_measurement_temperature           123(2)
_cell_measurement_reflns_used           25163
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.48
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_size_max                 0.25
_exptl_crystal_size_mid                 0.183
_exptl_crystal_size_min                 0.102
_exptl_crystal_density_diffrn           3.645
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    988
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 0 -1 0.06
0 0 1 0.042
-1 0 7 0.045
-2 0 -3 0.1
4 0 -1 0.117
-3 0 1 0.133
-1 3 0 0.077
-1 -1 0 0.099
1 -1 0 0.112
1 -3 0 0.106
-1 -6 0 0.1
1 11 0 0.092
3 2 0 0.124
 
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           19.1
_exptl_absorpt_correction_type          none
_shelx_estimated_absorpt_T_min          0.087
_shelx_estimated_absorpt_T_max          0.246
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             123(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             0.104626
_diffrn_orient_matrix_ub_12             0.035216
_diffrn_orient_matrix_ub_13             0.025992
_diffrn_orient_matrix_ub_21             0.041079
_diffrn_orient_matrix_ub_22             -0.098516
_diffrn_orient_matrix_ub_23             0.001383
_diffrn_orient_matrix_ub_31             0.035936
_diffrn_orient_matrix_ub_32             0.010085
_diffrn_orient_matrix_ub_33             -0.077253
_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         0.0695
_diffrn_reflns_av_unetI/netI            0.0432
_diffrn_reflns_number                   8556
_diffrn_reflns_limit_h_min              -10
_diffrn_reflns_limit_h_max              10
_diffrn_reflns_limit_k_min              -12
_diffrn_reflns_limit_k_max              10
_diffrn_reflns_limit_l_min              -11
_diffrn_reflns_limit_l_max              15
_diffrn_reflns_theta_min                3.219
_diffrn_reflns_theta_max                27.658
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.994
_diffrn_measured_fraction_theta_max
                                        0.973
_diffrn_reflns_Laue_measured_fraction_full
                                        0.994
_diffrn_reflns_Laue_measured_fraction_max
                                        0.973
_diffrn_reflns_point_group_measured_fraction_full
                                        0.996
_diffrn_reflns_point_group_measured_fraction_max
                                        0.974
_reflns_Friedel_fraction_full           0.997
_reflns_Friedel_fraction_max            0.974
_reflns_Friedel_coverage                0.714
_reflns_number_total                    2244
_reflns_number_gt                       2169
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics           'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 2012)'
 
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#
 
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0348P)²+3.9111P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           undef
_refine_ls_extinction_method            none
_refine_ls_number_reflns                2244
_refine_ls_number_parameters            100
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.0352
_refine_ls_R_factor_gt                  0.034
_refine_ls_wR_factor_ref                0.0893
_refine_ls_wR_factor_gt                 0.0886
_refine_ls_goodness_of_fit_ref          1.112
_refine_ls_restrained_S_all             1.112
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_ls_abs_structure_details
;
 Flack x determined using 859 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack          -0.013(3)
_refine_diff_density_max                1.827
_refine_diff_density_min                -1.304
_refine_diff_density_rms                0.185
 
#----------------------------------------------------------------------------#
#                   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
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
 
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
Tl01 Tl 0.31459(6) 0.45756(6) 0.51029(5) 0.04899(18) Uani 1 1 d . . . . .
Cr01 Cr 0.2584(2) 0.90446(18) 0.75099(16) 0.0315(4) Uani 1 1 d . . . . .
P001 P 0.5640(3) 0.7554(3) 0.7030(3) 0.0312(6) Uani 1 1 d . . . . .
S001 S 1.0667(3) 0.8735(3) 0.8933(3) 0.0334(6) Uani 1 1 d . . . . .
P002 P 0.9517(3) 0.7503(3) 0.7851(3) 0.0319(6) Uani 1 1 d . . . . .
S002 S 1.1024(4) 0.7267(3) 0.6594(3) 0.0351(6) Uani 1 1 d . . . . .
S003 S 0.6265(3) 0.5772(3) 0.6270(3) 0.0342(6) Uani 1 1 d . . . . .
S004 S 0.4323(3) 0.7378(3) 0.8396(3) 0.0345(6) Uani 1 1 d . . . . .
S005 S 0.4415(3) 0.8831(3) 0.6028(3) 0.0349(6) Uani 1 1 d . . . . .
S006 S 0.8676(3) 0.5799(3) 0.8640(3) 0.0348(6) Uani 1 1 d . . . . .
S007 S 0.7639(3) 0.8833(3) 0.7339(3) 0.0365(6) Uani 1 1 d . . . . .
 
 
 
#----------------------------------------------------------------------------#
#                   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
Cr01 S005 2.399(3) . ?
Cr01 S001 2.403(3) 1_455 ?
Cr01 S004 2.422(3) . ?
Cr01 S002 2.423(3) 1_455 ?
Cr01 S003 2.428(3) 3_656 ?
Cr01 S006 2.432(3) 3_656 ?
P001 S003 2.006(4) . ?
P001 S005 2.015(4) . ?
P001 S004 2.020(5) . ?
P001 S007 2.120(4) . ?
S001 P002 2.022(4) . ?
S001 Cr01 2.403(3) 1_655 ?
P002 S002 2.015(4) . ?
P002 S006 2.018(4) . ?
P002 S007 2.129(4) . ?
S002 Cr01 2.423(3) 1_655 ?
S003 Cr01 2.428(3) 3_646 ?
S006 Cr01 2.432(3) 3_646 ?
 
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
S005 Cr01 S001 167.87(12) . 1_455 ?
S005 Cr01 S004 83.73(11) . . ?
S001 Cr01 S004 90.29(12) 1_455 . ?
S005 Cr01 S002 86.71(12) . 1_455 ?
S001 Cr01 S002 83.27(12) 1_455 1_455 ?
S004 Cr01 S002 94.76(12) . 1_455 ?
S005 Cr01 S003 105.33(12) . 3_656 ?
S001 Cr01 S003 84.63(11) 1_455 3_656 ?
S004 Cr01 S003 85.51(12) . 3_656 ?
S002 Cr01 S003 167.90(13) 1_455 3_656 ?
S005 Cr01 S006 84.42(11) . 3_656 ?
S001 Cr01 S006 102.06(12) 1_455 3_656 ?
S004 Cr01 S006 167.55(13) . 3_656 ?
S002 Cr01 S006 88.34(12) 1_455 3_656 ?
S003 Cr01 S006 93.97(11) 3_656 3_656 ?
S003 P001 S005 111.2(2) . . ?
S003 P001 S004 117.48(19) . . ?
S005 P001 S004 105.74(18) . . ?
S003 P001 S007 110.94(17) . . ?
S005 P001 S007 100.03(17) . . ?
S004 P001 S007 109.9(2) . . ?
P002 S001 Cr01 85.40(15) . 1_655 ?
S002 P002 S006 120.08(19) . . ?
S002 P002 S001 105.16(18) . . ?
S006 P002 S001 108.8(2) . . ?
S002 P002 S007 108.31(19) . . ?
S006 P002 S007 110.81(17) . . ?
S001 P002 S007 102.10(16) . . ?
P002 S002 Cr01 85.02(15) . 1_655 ?
P001 S003 Cr01 113.06(18) . 3_646 ?
P001 S004 Cr01 84.82(15) . . ?
P001 S005 Cr01 85.55(15) . . ?
P002 S006 Cr01 115.36(18) . 3_646 ?
P001 S007 P002 107.98(16) . . ?
 
 
# END of CIF
