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#$Date: 2023-08-16 04:49:24 +0300 (Wed, 16 Aug 2023) $
#$Revision: 285784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312275
loop_
_publ_author_name
'Treece, Megan M.'
'Kelly, Jordan C.'
'Rosello, Kate E.'
'Craig, Andrew J.'
'Aitken, Jennifer A.'
_publ_section_title
;
 Accurate X-ray diffraction data required for proper evaluation of bond
 valence sums and global instability indexes: redetermination of the
 crystal structures of diamond-like Cu₂CdSiS₄ and
 Cu₂HgSnS₄ as a case study.
;
_journal_coeditor_code           VX3001
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229623006848
_journal_volume                  79
_journal_year                    2023
_chemical_absolute_configuration inapplicable
_chemical_formula_iupac          'Cu2 Cd Si S4'
_chemical_formula_moiety         'Cd Cu2 S4 Si'
_chemical_formula_sum            'Cd Cu2 S4 Si'
_chemical_formula_weight         395.81
_chemical_name_common            'Copper cadmium silicon sulfide'
_chemical_name_systematic        'Copper cadmium silicon sulfide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.60853(11)
_cell_length_b                   6.48071(9)
_cell_length_c                   6.24923(10)
_cell_measurement_reflns_used    5413
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.755
_cell_measurement_theta_min      3.140
_cell_volume                     308.141(8)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
ShelXle (Hübschle et al.,  2011)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'φ and ω Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.143
_diffrn_source                   'fine focus sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    11.669
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.3569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    4.266
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.330
_refine_diff_density_min         -2.257
_refine_ls_abs_structure_details
;
Flack x determined using 305 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.006(10)
_refine_ls_extinction_coef       0.446(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<>i>b)
;
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         723
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0249P)²+0.0278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                719
_reflns_number_total             723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vx3001sup1.cif
_cod_data_source_block           Cu2CdSiS4
_cod_database_code               2312275
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.158
_shelx_estimated_absorpt_t_max   0.420
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.000000 0.34757(5) 0.87283(5) 0.0154(2) Uani d 1 . .
Cu Cu1 0.24779(7) 0.17667(7) 0.36705(17) 0.0187(2) Uani d 1 . .
Si Si1 0.000000 0.68042(19) 0.3742(6) 0.0077(3) Uani d 1 . .
S S1 0.000000 0.3642(2) 0.4680(3) 0.0107(4) Uani d 1 . .
S S2 0.000000 0.7045(2) 0.0337(3) 0.0102(3) Uani d 1 . .
S S3 0.27593(17) 0.16155(17) 0.9983(2) 0.0100(3) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 Cd1 S1 1_556 . 111.06(5) ?
S2 Cd1 S3 1_556 . 108.16(4) ?
S1 Cd1 S3 . . 109.15(4) ?
S2 Cd1 S3 1_556 4 108.16(4) ?
S1 Cd1 S3 . 4 109.15(4) ?
S3 Cd1 S3 . 4 111.17(5) ?
S2 Cu1 S3 2_565 1_554 112.65(7) ?
S2 Cu1 S1 2_565 . 112.05(6) ?
S3 Cu1 S1 1_554 . 111.49(7) ?
S2 Cu1 S3 2_565 2_554 102.54(8) ?
S3 Cu1 S3 1_554 2_554 108.38(6) ?
S1 Cu1 S3 . 2_554 109.27(6) ?
S1 Si1 S2 . . 110.15(15) ?
S1 Si1 S3 . 2_564 111.19(13) ?
S2 Si1 S3 . 2_564 109.10(11) ?
S1 Si1 S3 . 3_464 111.19(13) ?
S2 Si1 S3 . 3_464 109.10(11) ?
S3 Si1 S3 2_564 3_464 106.00(13) ?
Si1 S1 Cu1 . . 115.27(9) ?
Si1 S1 Cu1 . 4 115.27(9) ?
Cu1 S1 Cu1 . 4 108.02(7) ?
Si1 S1 Cd1 . . 108.39(12) ?
Cu1 S1 Cd1 . . 104.38(6) ?
Cu1 S1 Cd1 4 . 104.38(6) ?
Si1 S2 Cu1 . 3_464 118.23(8) ?
Si1 S2 Cu1 . 2_564 118.23(8) ?
Cu1 S2 Cu1 3_464 2_564 111.96(10) ?
Si1 S2 Cd1 . 1_554 109.30(7) ?
Cu1 S2 Cd1 3_464 1_554 97.22(7) ?
Cu1 S2 Cd1 2_564 1_554 97.22(7) ?
Si1 S3 Cu1 2_565 1_556 114.51(13) ?
Si1 S3 Cu1 2_565 2 112.49(11) ?
Cu1 S3 Cu1 1_556 2 112.34(6) ?
Si1 S3 Cd1 2_565 . 108.64(7) ?
Cu1 S3 Cd1 1_556 . 102.14(5) ?
Cu1 S3 Cd1 2 . 105.74(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 S2 1_556 2.5223(18) ?
Cd1 S1 . 2.5320(18) ?
Cd1 S3 . 2.5448(13) ?
Cd1 S3 4 2.5448(13) ?
Cu1 S2 2_565 2.3152(13) ?
Cu1 S3 1_554 2.316(2) ?
Cu1 S1 . 2.3301(11) ?
Cu1 S3 2_554 2.3473(16) ?
Si1 S1 . 2.132(2) ?
Si1 S2 . 2.134(5) ?
Si1 S3 2_564 2.135(2) ?
Si1 S3 3_464 2.135(2) ?

_cod_database_fobs_code 2312275
