#------------------------------------------------------------------------------
#$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 (H\"ubschle 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 '\f and \w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0249P)^2^+0.0278P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_hkl_file
;
0 0 -1 0.62 0.07
0 0 -2 510.21 22.33
0 0 -3 0.38 0.11
0 0 -3 0.38 0.11
0 0 -4 221.44 10.81
0 0 -4 265.58 11.07
0 0 -4 257.94 10.94
0 0 -5 0.15 0.10
0 0 -5 0.13 0.11
0 0 -5 0.05 0.11
0 0 -6 398.70 17.53
0 0 -6 410.63 17.62
0 0 7 0.07 0.13
0 0 -7 -0.02 0.13
0 0 -8 281.94 12.56
0 1 0 7.65 0.42
0 1 0 7.71 0.39
0 -1 0 6.89 0.37
0 -1 0 8.25 0.46
0 1 -1 2.74 0.15
0 1 -1 2.80 0.15
0 1 -1 2.96 0.22
0 -1 -1 2.68 0.18
0 1 -2 14.11 0.74
0 -1 2 11.54 0.67
0 -1 -2 13.20 0.67
0 -1 -2 14.04 0.73
0 -1 -2 14.28 0.68
0 1 -2 14.10 0.64
0 -1 -3 24.16 1.19
0 1 -3 24.98 1.27
0 -1 -3 24.79 1.28
0 1 -3 25.87 1.19
0 -1 -4 23.88 1.16
0 1 -4 23.71 1.18
0 -1 -4 23.47 1.18
0 -1 4 20.59 1.16
0 1 -4 24.48 1.26
0 -1 -5 7.84 0.56
0 -1 5 6.87 0.53
0 -1 -5 7.98 0.53
0 1 -5 7.87 0.61
0 -1 -5 8.21 0.65
0 1 -5 8.22 0.57
0 -1 -6 15.39 1.06
0 -1 -6 14.97 0.92
0 -1 -6 15.35 0.89
0 1 -6 15.15 1.00
0 -1 6 13.28 0.90
0 -1 -7 19.95 1.31
0 -1 7 18.77 1.17
0 1 -7 18.42 1.22
0 -1 -7 17.81 1.14
0 -1 -7 17.35 1.09
0 1 -8 0.25 0.24
0 1 -9 51.98 2.87
0 2 0 409.44 20.08
0 -2 0 495.51 20.09
0 -2 0 434.58 19.94
0 2 0 488.38 20.21
0 2 -1 455.96 17.46
0 -2 -1 421.15 17.93
0 2 1 396.90 17.80
0 2 1 339.28 17.50
0 2 -1 390.61 17.64
0 -2 -1 422.69 17.60
0 2 -1 449.72 17.85
0 -2 1 342.73 17.56
0 2 -2 284.80 12.53
0 -2 -2 266.51 12.83
0 -2 2 327.66 12.84
0 2 -2 286.10 12.86
0 2 2 282.34 12.68
0 2 -2 274.77 12.57
0 -2 2 301.74 12.96
0 -2 -3 711.32 28.88
0 -2 3 617.47 28.89
0 2 -3 651.81 28.92
0 -2 -3 621.32 28.75
0 2 3 655.36 28.51
0 -2 4 110.01 5.11
0 2 -4 110.73 4.98
0 2 -4 117.39 5.21
0 -2 -4 119.00 5.06
0 2 4 112.17 5.05
0 -2 -5 457.14 21.48
0 -2 -5 515.93 21.54
0 2 5 521.12 21.87
0 2 -5 466.41 21.47
0 -2 5 512.13 21.98
0 2 -6 175.88 8.21
0 -2 6 184.68 8.13
0 2 6 186.40 8.20
0 -2 -6 178.26 8.27
0 -2 -6 181.38 8.03
0 -2 -7 129.20 6.36
0 -2 -7 138.92 6.58
0 2 -7 137.00 6.52
0 -2 7 152.94 6.46
0 2 -8 74.53 3.94
0 -2 8 80.45 3.89
0 2 -9 69.49 3.69
0 3 0 4.79 0.41
0 -3 0 4.39 0.35
0 3 0 4.52 0.36
0 3 0 4.85 0.34
0 -3 0 5.16 0.50
0 3 1 59.72 2.72
0 -3 1 60.25 2.68
0 3 -1 56.18 2.78
0 -3 -1 58.65 2.84
0 -3 -1 57.94 2.64
0 3 -1 57.15 2.67
0 3 -1 59.28 2.60
0 -3 1 57.99 2.81
0 3 1 61.30 2.68
0 -3 -1 56.04 2.69
0 3 -2 0.77 0.07
0 -3 -2 0.71 0.07
0 -3 -2 0.69 0.17
0 3 -2 0.81 0.13
0 -3 -2 0.68 0.07
0 3 -2 0.66 0.19
0 3 -2 0.82 0.13
0 -3 -2 0.81 0.19
0 3 3 13.87 0.82
0 3 -3 15.81 0.70
0 3 -3 16.31 0.71
0 -3 -3 16.93 0.97
0 3 -3 16.32 1.01
0 -3 3 14.55 0.93
0 -3 -3 15.96 0.88
0 3 -4 32.59 1.66
0 -3 -4 31.82 1.47
0 3 4 24.30 1.38
0 -3 4 25.40 1.51
0 -3 -5 53.67 2.58
0 -3 5 51.49 2.68
0 3 -5 55.24 2.80
0 -3 -5 55.79 2.78
0 -3 -6 58.40 2.88
0 -3 -6 53.51 2.61
0 3 -6 57.16 2.88
0 -3 6 46.33 2.69
0 -3 -7 31.21 1.94
0 -3 7 32.04 1.85
0 3 -7 29.27 1.89
0 -3 8 11.60 1.03
0 3 8 9.99 0.96
0 3 -8 10.49 1.02
0 4 0 405.29 17.87
0 4 0 415.48 17.75
0 4 0 384.12 17.78
0 -4 0 438.69 18.08
0 -4 0 414.74 18.03
0 4 1 373.09 16.23
0 -4 1 354.72 16.43
0 4 -1 379.16 16.15
0 -4 1 420.24 16.58
0 -4 -1 331.03 16.42
0 -4 -1 388.76 16.43
0 4 -1 371.03 16.23
0 4 -1 378.85 16.38
0 4 1 380.03 16.57
0 -4 -2 235.09 11.72
0 4 -2 263.03 11.54
0 4 -2 270.09 11.48
0 -4 -2 261.04 11.46
0 -4 2 282.32 11.60
0 4 -2 260.87 11.77
0 -4 -2 259.99 11.47
0 -4 2 278.05 11.79
0 4 2 280.95 11.61
0 -4 -2 267.09 11.65
0 4 -3 551.29 25.21
0 -4 -3 598.70 25.55
0 -4 -3 526.90 25.09
0 -4 3 596.95 26.10
0 4 3 633.75 25.81
0 -4 4 61.10 2.82
0 4 -4 52.78 2.85
0 -4 -4 52.61 2.75
0 -4 -4 52.28 2.65
0 -4 -5 339.05 15.61
0 4 -5 345.56 15.90
0 -4 5 388.18 15.84
0 -4 -5 361.32 15.82
0 4 -6 60.16 3.16
0 -4 -6 56.95 2.84
0 -4 6 53.66 2.99
0 -4 -6 61.24 3.10
0 -4 7 85.54 4.12
0 4 -7 75.56 4.17
0 -4 8 91.32 4.60
0 4 8 88.39 4.54
0 4 -8 89.60 4.71
0 -5 0 65.61 3.34
0 5 0 67.78 3.06
0 -5 0 64.97 3.08
0 5 0 64.57 3.09
0 5 0 64.78 3.19
0 5 1 65.55 3.10
0 5 -1 66.62 3.02
0 5 1 62.90 3.08
0 5 -1 65.92 3.11
0 -5 1 63.69 3.10
0 -5 1 63.29 3.35
0 -5 -1 67.93 3.07
0 5 1 64.44 3.15
0 -5 -1 70.30 3.40
0 5 -1 67.36 3.26
0 -5 2 69.70 3.55
0 5 -2 68.64 3.27
0 5 2 71.85 3.33
0 -5 2 71.70 3.31
0 5 -2 68.04 3.48
0 -5 -2 71.27 3.57
0 -5 -2 69.44 3.19
0 -5 -3 7.12 0.70
0 5 -3 6.89 0.71
0 5 -3 7.30 0.50
0 -5 -3 7.10 0.64
0 -5 -4 13.86 0.99
0 5 -4 13.18 1.11
0 -5 -4 13.88 1.00
0 -5 -5 21.82 1.38
0 5 -5 22.74 1.61
0 -5 5 23.66 1.55
0 -5 6 8.33 0.88
0 5 -7 59.00 3.37
0 5 7 57.49 3.13
0 -5 7 56.29 3.21
0 -5 8 30.62 2.14
0 6 0 646.10 27.97
0 -6 0 600.12 27.75
0 6 0 617.57 27.48
0 -6 0 662.98 27.80
0 6 0 656.83 27.44
0 6 1 5.79 0.59
0 -6 1 6.10 0.55
0 6 -1 6.79 0.57
0 -6 -1 6.38 0.73
0 6 -1 6.26 0.63
0 -6 1 6.14 0.73
0 -6 -1 5.75 0.50
0 6 1 5.77 0.52
0 -6 2 408.57 16.40
0 6 -2 360.18 16.57
0 6 2 408.04 16.40
0 6 -2 346.55 16.32
0 -6 -2 384.94 16.24
0 -6 -2 337.09 16.62
0 -6 2 379.27 16.73
0 6 -3 12.91 0.83
0 6 3 14.03 0.95
0 6 -3 12.98 1.10
0 -6 3 14.59 1.19
0 -6 -3 11.74 1.08
0 -6 -4 109.30 5.39
0 6 4 111.92 5.22
0 6 -4 109.21 5.48
0 -6 4 113.02 5.50
0 6 -4 109.95 4.88
0 -6 -5 20.34 1.48
0 6 5 20.11 1.37
0 6 -5 20.46 1.58
0 -6 5 20.17 1.55
0 6 -6 171.98 8.43
0 -6 6 175.10 8.36
0 6 6 177.85 8.15
0 6 7 21.48 1.56
0 6 -7 20.30 1.75
0 -6 7 20.97 1.71
0 -7 0 11.17 1.01
0 7 0 11.36 0.83
0 -7 0 10.96 0.79
0 -7 -1 14.92 0.95
0 -7 -1 16.43 1.25
0 7 -1 15.28 1.02
0 7 -1 14.56 1.10
0 7 -2 87.39 4.14
0 -7 -2 91.17 4.01
0 -7 2 81.23 4.13
0 -7 -2 91.88 4.50
0 7 2 88.12 4.16
0 7 -2 86.20 4.35
0 -7 2 84.88 4.49
0 7 3 36.70 2.16
0 -7 3 35.28 2.45
0 7 -3 45.30 2.13
0 7 -3 43.44 2.44
0 -7 -3 42.27 2.51
0 7 4 84.39 4.00
0 7 -4 76.45 3.67
0 -7 4 86.25 4.41
0 7 -4 82.91 4.27
0 -7 -4 74.23 4.22
0 7 -5 22.27 1.78
0 7 5 25.21 1.61
0 -7 5 25.88 1.92
0 7 -6 5.53 0.88
0 7 6 7.68 0.85
0 -7 6 7.51 1.05
0 8 0 56.59 2.85
0 -8 0 55.41 2.80
0 -8 0 57.42 3.14
0 -8 -1 77.83 3.86
0 8 -1 75.95 3.55
0 -8 1 67.87 3.81
0 -8 -1 73.40 3.42
0 -8 1 65.58 3.48
0 8 -2 24.47 1.69
0 -8 2 25.51 1.67
0 8 -2 26.55 1.54
0 8 2 26.60 1.56
0 -8 -2 27.13 1.83
0 -8 2 26.33 1.87
0 -8 -2 25.74 1.38
0 8 -3 158.78 7.58
0 8 -3 161.74 7.24
0 -8 -3 164.13 7.70
0 -8 3 153.50 7.74
0 8 3 159.43 7.35
0 -8 4 31.80 2.26
0 8 -4 33.14 2.15
0 8 -4 32.99 1.67
0 8 4 30.05 1.90
0 8 5 157.66 7.28
0 8 -5 150.49 7.54
0 -9 0 25.56 1.81
0 9 0 26.43 1.58
0 -9 0 25.42 1.50
0 -9 1 31.45 2.12
0 -9 1 32.13 1.81
0 -9 -1 30.77 2.02
0 9 -1 30.85 1.81
0 -9 -1 32.03 2.07
0 -9 -2 22.14 1.73
0 -9 -2 23.50 1.41
0 -9 2 30.04 1.99
0 -9 2 27.33 1.60
0 -9 -3 14.72 1.34
-1 0 0 0.03 0.03
-1 0 0 0.08 0.02
1 0 0 0.09 0.03
-1 0 -1 82.50 3.89
1 0 -1 99.90 4.00
1 0 -1 92.50 3.94
1 0 1 83.53 3.87
1 0 -2 0.05 0.05
1 0 -2 0.16 0.07
-1 0 -2 0.04 0.05
1 0 2 0.14 0.07
-1 0 -2 0.09 0.06
1 0 -3 103.26 4.60
-1 0 -3 109.49 4.65
1 0 -3 105.82 4.68
1 0 -3 103.01 4.65
-1 0 -3 105.16 4.65
-1 0 -4 0.02 0.07
1 0 -4 0.14 0.10
1 0 -4 0.00 0.07
-1 0 -4 0.40 0.14
-1 0 -4 0.02 0.06
1 0 -5 167.72 7.17
-1 0 -5 166.31 7.14
1 0 -5 152.69 7.15
-1 0 -5 156.88 7.09
-1 0 5 158.77 7.05
1 0 -6 0.19 0.17
1 0 -6 0.03 0.12
-1 0 -6 0.24 0.14
-1 0 6 0.06 0.10
1 0 6 -0.05 0.13
-1 0 -6 0.08 0.13
-1 0 -7 84.68 4.06
1 0 -7 86.11 4.11
1 0 -8 0.05 0.20
1 0 8 0.29 0.22
1 -1 0 76.67 3.41
-1 1 0 75.30 3.49
1 -1 0 77.44 3.41
-1 -1 0 72.62 3.47
-1 1 0 81.03 3.46
1 -1 0 83.57 3.45
1 1 0 77.52 3.42
1 1 0 78.42 3.41
1 1 0 81.74 3.49
-1 -1 0 82.55 3.47
1 1 1 64.91 2.80
-1 -1 1 66.76 2.72
1 -1 -1 55.30 2.72
1 -1 -1 64.54 2.75
-1 1 -1 66.42 2.80
-1 -1 1 63.27 2.82
-1 1 -1 58.68 2.86
1 -1 -1 61.62 2.72
-1 1 -1 58.23 2.75
1 -1 -1 64.63 2.76
1 1 -1 57.68 2.75
-1 -1 -1 56.56 2.72
1 -1 1 62.16 2.76
1 1 -1 64.36 2.73
-1 -1 -1 64.05 2.74
-1 -1 -1 65.58 2.77
1 1 -1 67.82 2.71
1 -1 1 65.02 2.76
1 1 -1 64.07 2.78
-1 1 -2 173.58 7.38
1 -1 -2 188.22 7.40
1 1 2 150.13 7.28
1 -1 -2 171.53 7.25
-1 1 -2 166.76 7.31
-1 -1 2 155.68 7.37
-1 1 2 156.64 7.37
1 -1 2 164.68 7.30
-1 -1 -2 171.34 7.50
1 1 -2 172.47 7.28
-1 -1 -2 172.33 7.33
1 1 -2 159.24 7.27
-1 1 -3 49.78 2.29
1 -1 -3 50.46 2.32
-1 -1 3 48.08 2.28
1 -1 -3 51.49 2.23
-1 1 -3 50.88 2.36
1 1 -3 50.70 2.35
-1 -1 -3 45.52 2.34
-1 -1 -3 52.05 2.30
1 -1 3 48.18 2.23
1 1 -3 50.44 2.25
-1 -1 -3 51.20 2.25
-1 1 -4 104.62 4.67
-1 1 -4 100.28 4.58
1 -1 -4 103.37 4.61
-1 -1 4 104.38 4.58
1 -1 -4 104.55 4.52
1 -1 -4 101.67 4.64
1 1 -4 99.38 4.56
-1 -1 -4 89.67 4.65
-1 -1 -4 104.54 4.59
-1 -1 -4 103.65 4.55
1 1 -4 105.42 4.67
1 -1 4 108.78 4.55
1 -1 -5 62.63 2.94
-1 -1 5 62.72 2.90
1 -1 -5 63.36 3.00
1 -1 -5 59.02 2.82
-1 1 -5 63.23 2.99
-1 -1 -5 62.31 2.87
1 1 -5 62.85 3.00
1 -1 5 57.70 2.93
-1 -1 -5 62.70 2.90
1 1 -5 63.34 2.92
-1 -1 -5 61.12 3.02
1 -1 -6 0.11 0.11
-1 1 -6 0.14 0.15
1 -1 -6 0.08 0.16
-1 -1 6 0.58 0.19
1 1 6 0.58 0.23
1 -1 6 0.50 0.18
-1 -1 -6 0.03 0.11
-1 -1 -6 0.08 0.11
1 1 -6 0.20 0.17
-1 1 -7 34.04 1.88
1 -1 -7 32.20 1.93
1 1 7 32.74 1.88
-1 1 7 34.89 1.86
1 -1 7 34.54 1.83
1 1 -7 32.23 1.88
-1 -1 -7 32.00 1.77
-1 1 -8 36.01 2.01
1 -1 8 31.14 1.91
1 1 -8 35.51 2.04
-1 -1 -8 33.43 1.88
1 1 -9 3.59 0.67
-1 2 0 223.13 10.09
1 -2 0 220.34 10.05
1 2 0 241.31 10.28
1 -2 0 227.74 10.25
-1 -2 0 255.07 10.33
1 -2 0 226.37 10.21
1 2 0 215.70 10.14
1 2 0 245.75 10.14
-1 2 0 231.33 10.12
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-9 -4 -3 66.84 3.06
-9 4 -4 4.76 1.17
-9 -4 -4 3.55 0.63
9 4 -4 3.84 0.72
-9 -5 0 11.37 1.00
9 -5 0 12.65 1.13
9 5 0 11.21 1.05
9 5 0 11.24 0.94
-9 5 0 11.17 1.28
-9 5 0 10.20 0.85
-9 -5 1 17.40 1.15
-9 5 -1 17.51 1.65
9 5 1 18.12 1.39
-9 5 1 17.14 1.60
9 -5 1 17.35 1.24
9 5 -1 16.78 1.34
9 -5 -2 33.33 1.94
9 5 2 32.91 2.14
-9 5 -2 39.36 2.65
9 5 -2 35.97 2.18
-9 5 2 31.50 2.38
-9 -5 -2 34.08 2.12
-9 5 -3 15.61 1.98
9 -5 -3 14.02 1.12
9 5 -3 14.00 1.29
-9 -5 -3 14.41 1.29
-9 -6 -1 9.61 1.06
10 0 0 50.99 2.60
10 0 0 48.81 2.52
-10 0 0 49.07 2.45
10 0 1 0.02 0.17
-10 0 1 0.00 0.35
-10 0 -1 0.13 0.15
10 0 1 0.04 0.18
10 0 -1 0.01 0.15
-10 0 1 0.00 0.16
10 0 -1 0.02 0.18
10 0 2 22.37 1.51
10 0 -2 29.37 1.55
10 0 -2 28.09 1.63
-10 0 -2 28.34 1.43
-10 0 2 23.74 1.87
10 0 3 0.05 0.19
10 0 -3 -0.06 0.18
-10 0 3 0.08 0.33
10 0 -3 -0.01 0.21
-10 0 -3 0.01 0.13
10 0 -4 0.63 0.32
-10 0 4 0.47 0.39
10 1 0 79.32 3.75
10 -1 0 75.20 3.77
10 -1 0 76.50 3.73
10 1 0 78.73 3.84
-10 1 0 84.92 4.50
-10 -1 0 77.07 3.67
-10 1 0 74.46 3.67
10 1 1 100.26 4.85
-10 1 -1 100.14 4.66
10 -1 -1 103.35 4.76
-10 -1 1 98.33 4.68
10 -1 -1 101.07 4.81
10 1 -1 104.82 4.88
10 1 -1 105.08 4.77
-10 1 1 98.89 4.72
10 -1 1 99.99 4.76
-10 1 1 107.74 5.42
10 -1 1 95.73 4.76
-10 -1 -1 105.02 4.68
10 1 2 52.13 2.68
10 -1 -2 49.64 2.66
10 -1 -2 50.04 2.56
-10 1 -2 46.95 2.45
10 -1 2 52.38 2.61
-10 -1 -2 50.10 2.46
10 1 -2 51.33 2.59
10 1 -2 50.72 2.70
-10 1 2 56.11 3.14
10 -1 -3 149.23 7.08
-10 -1 3 158.16 7.47
10 1 3 147.65 7.04
10 -1 -3 156.79 6.96
-10 1 -3 145.77 6.77
-10 -1 -3 152.38 6.77
10 1 -3 149.94 7.10
10 1 -3 159.42 7.02
-10 1 3 161.36 7.56
10 1 4 24.79 1.57
-10 -1 4 27.20 1.93
-10 1 4 25.34 1.92
10 1 -4 24.52 1.84
-10 2 0 3.70 0.45
10 2 0 4.10 0.52
10 2 0 3.23 0.54
-10 -2 0 4.20 0.47
10 -2 0 4.33 0.52
-10 2 0 3.96 0.90
10 -2 0 4.07 0.51
10 -2 -1 4.08 0.51
-10 2 -1 5.16 1.07
10 2 1 5.87 0.65
-10 2 -1 4.31 0.47
10 -2 -1 4.14 0.54
10 2 -1 4.17 0.53
-10 -2 -1 4.08 0.46
10 2 -1 4.51 0.60
10 -2 1 6.19 0.59
-10 2 1 7.03 0.99
-10 2 -2 6.36 0.53
10 -2 -2 6.36 0.66
10 2 2 4.31 0.61
10 -2 -2 6.50 0.62
10 2 -2 6.72 0.71
10 2 -2 7.22 0.66
-10 2 2 4.74 0.91
-10 -2 -2 6.46 0.53
10 -2 -3 21.48 1.44
10 -2 -3 23.54 1.35
10 2 3 23.71 1.50
-10 2 3 21.91 1.78
10 2 -3 20.98 1.48
-10 -2 -3 22.57 1.18
10 2 4 2.36 0.49
-10 -2 4 3.13 0.75
-10 -2 -4 1.39 0.40
10 -3 0 205.03 9.47
10 3 0 206.59 9.67
-10 -3 0 210.73 9.42
-10 3 0 205.19 9.42
-10 3 0 221.84 10.31
10 -3 0 216.37 9.53
10 3 0 218.35 9.54
10 -3 -1 0.35 0.23
-10 3 -1 0.48 0.22
-10 3 -1 0.86 0.57
10 3 1 0.71 0.33
-10 -3 1 1.17 0.31
-10 -3 -1 1.12 0.42
10 3 -1 0.30 0.27
-10 3 1 0.70 0.47
10 -3 1 0.48 0.26
10 3 -1 0.76 0.30
-10 3 -2 150.56 7.60
10 3 2 140.13 6.77
10 -3 -2 141.63 6.67
10 3 -2 136.96 6.77
-10 3 2 151.42 7.31
10 3 3 2.01 0.54
10 -3 -3 1.93 0.46
10 3 -3 1.53 0.46
10 4 0 23.36 1.62
-10 4 0 23.46 2.01
-10 4 -1 2.69 0.81
10 4 1 4.53 0.79
10 4 -1 2.69 0.58
-10 4 -2 22.20 1.99
10 -4 -2 18.44 1.31
10 4 -2 21.35 2.15
11 0 0 0.06 0.20
-11 0 1 54.80 2.84
11 0 1 56.69 2.91
11 0 -1 55.01 2.92
11 0 2 0.12 0.23
11 1 0 26.06 1.67
11 -1 0 27.24 1.64
11 -1 -1 3.02 0.51
11 1 1 2.51 0.50
-11 1 1 3.82 1.19
11 -1 1 2.21 0.56
11 1 -1 3.38 0.62
11 -1 1 2.33 0.44
11 1 2 22.49 1.68
-11 1 2 23.53 1.96
11 -2 0 2.70 0.49
-11 2 0 3.74 0.96
11 -2 -1 15.60 1.20
-11 2 1 19.08 1.77
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 97105
_shelx_res_file
;
TITL 1_MT3_2_Cu2CdSiS4_Y1retry in Pmn2(1)
1_MT3_2_Cu2CdSiS4_Y1retry.res
created by SHELXL-2018/3 at 13:35:25 on 13-Dec-2022
CELL 0.71073 7.60853 6.48071 6.24923 90.0000 90.0000 90.0000
ZERR 2.00 0.00011 0.00009 0.00010 0.0000 0.0000 0.0000
LATT -1
SYMM 0.5-X, -Y, 0.5+Z
SYMM 0.5+X, -Y, 0.5+Z
SYMM -X, Y, Z
SFAC SI S CU CD
UNIT 2 8 4 2
ACTA
LIST 4
TEMP 20.000
SIZE 0.09 0.135 0.25
L.S. 4
BOND
FMAP 2
PLAN 20
SHEL 999 0.77
WGHT 0.024900 0.027800
EXTI 0.445527
FVAR 0.28711
MOLE
MOLE 1
CD1 4 0.000000 0.347573 0.872831 10.50000 0.01558 0.01448 =
0.01622 -0.00027 0.00000 0.00000
CU1 3 0.247793 0.176670 0.367050 11.00000 0.01939 0.01796 =
0.01880 -0.00031 -0.00092 -0.00103
SI1 1 0.000000 0.680415 0.374247 10.50000 0.00830 0.00590 =
0.00903 0.00016 0.00000 0.00000
S1 2 0.000000 0.364171 0.468023 10.50000 0.01284 0.00630 =
0.01299 0.00039 0.00000 0.00000
S2 2 0.000000 0.704509 0.033731 10.50000 0.01129 0.01100 =
0.00845 0.00131 0.00000 0.00000
S3 2 0.275931 0.161547 0.998319 11.00000 0.01060 0.00873 =
0.01069 0.00053 0.00127 -0.00186
MOLE 2
HKLF 4
REM 1_MT3_2_Cu2CdSiS4_Y1retry in Pmn2(1)
REM wR2 = 0.0470, GooF = S = 1.269, Restrained GooF = 1.268 for all data
REM R1 = 0.0221 for 719 Fo > 4sig(Fo) and 0.0221 for all 723 data
REM 44 parameters refined using 1 restraints
END
WGHT 0.0249 0.0278
REM Highest difference peak 1.330, deepest hole -2.257, 1-sigma level 0.277
Q1 1 0.0000 0.3291 0.7522 10.50000 0.05 1.33
Q2 1 0.0000 0.3338 0.9967 10.50000 0.05 1.16
Q3 1 0.2478 0.1577 0.2540 11.00000 0.05 0.93
Q4 1 0.2513 0.1616 0.4914 11.00000 0.05 0.84
Q5 1 0.0000 0.6680 0.2572 10.50000 0.05 0.81
Q6 1 0.0000 0.3350 0.6007 10.50000 0.05 0.66
Q7 1 0.2686 0.1584 1.1333 11.00000 0.05 0.54
Q8 1 0.0000 0.6716 0.4864 10.50000 0.05 0.50
Q9 1 0.0000 0.6627 0.1298 10.50000 0.05 0.47
Q10 1 0.1071 0.3896 0.8683 11.00000 0.05 0.46
Q11 1 0.0000 0.3465 0.3476 10.50000 0.05 0.45
Q12 1 0.1432 0.8394 0.1780 11.00000 0.05 0.36
Q13 1 0.1313 0.6235 0.1779 11.00000 0.05 0.34
Q14 1 0.1417 0.1159 0.3402 11.00000 0.05 0.33
Q15 1 0.1227 0.1475 0.1797 11.00000 0.05 0.33
Q16 1 0.1355 0.0018 0.1866 11.00000 0.05 0.33
Q17 1 0.3885 0.1688 1.0160 11.00000 0.05 0.32
Q18 1 0.3589 0.1161 0.3704 11.00000 0.05 0.31
Q19 1 0.1092 0.4777 0.2280 11.00000 0.05 0.30
Q20 1 0.3714 0.0834 1.0255 11.00000 0.05 0.30
;
_shelx_res_checksum 21236
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.0156(3) 0.0145(3) 0.0162(3) 0.000 0.000 -0.0003(2)
Cu1 0.0194(3) 0.0180(3) 0.0188(4) -0.00103(18) -0.0009(3) -0.0003(3)
Si1 0.0083(7) 0.0059(6) 0.0090(9) 0.000 0.000 0.0002(7)
S1 0.0128(7) 0.0063(6) 0.0130(8) 0.000 0.000 0.0004(5)
S2 0.0113(6) 0.0110(7) 0.0084(7) 0.000 0.000 0.0013(6)
S3 0.0106(4) 0.0087(5) 0.0107(6) -0.0019(3) 0.0013(4) 0.0005(3)
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