#------------------------------------------------------------------------------ #$Date: 2025-01-11 01:10:06 +0200 (Sat, 11 Jan 2025) $ #$Revision: 297278 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573678.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1573678 loop_ _publ_author_name 'Zhang, Bo' 'Zhou, Shenghua' 'Li, Bing-Xuan' 'Wu, Xintao' 'Lin, Hua' 'Zhu, Qi-Long' _publ_section_title ; Exploring New Horizons in Mid-to-Far Infrared Nonlinear Optical Crystals: The Significant Potential of Trigonal Pyramidal [TeS3]²⁻ Functional Units ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC07322C _journal_year 2025 _chemical_formula_moiety 'Cu10.002 S13 Te4' _chemical_formula_sum 'Cu10 S13 Te4' _chemical_formula_weight 1562.58 _space_group_crystal_system cubic _space_group_IT_number 217 _space_group_name_Hall 'I -4 2 3' _space_group_name_H-M_alt 'I -4 3 m' _atom_sites_solution_primary dual _audit_creation_date 2024-01-16 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2024-10-16 deposited with the CCDC. 2025-01-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.26090(10) _cell_length_b 10.26090(10) _cell_length_c 10.26090(10) _cell_measurement_reflns_used 8151 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 34.5750 _cell_measurement_theta_min 2.1540 _cell_volume 1080.330(18) _computing_cell_refinement 'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -100.00 60.00 0.50 10.00 -- -28.00 45.00 0.00 320 2 \w -90.00 50.00 0.50 10.00 -- -28.00 45.00 90.00 280 3 \w -90.00 50.00 0.50 10.00 -- -28.00 45.00 180.00 280 4 \w -90.00 3.50 0.50 10.00 -- -28.00 45.00 180.00 187 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0043812000 _diffrn_orient_matrix_UB_12 0.0539598000 _diffrn_orient_matrix_UB_13 -0.0429814000 _diffrn_orient_matrix_UB_21 -0.0522092000 _diffrn_orient_matrix_UB_22 -0.0308287000 _diffrn_orient_matrix_UB_23 -0.0332035000 _diffrn_orient_matrix_UB_31 -0.0450808000 _diffrn_orient_matrix_UB_32 0.0304155000 _diffrn_orient_matrix_UB_33 0.0426730000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0524 _diffrn_reflns_av_unetI/netI 0.0172 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 5620 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.329 _diffrn_reflns_theta_min 2.807 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 16.172 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.27978 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic blackish black' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier blackish _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 4.804 _exptl_crystal_description plate _exptl_crystal_F_000 1412 _refine_diff_density_max 0.274 _refine_diff_density_min -0.906 _refine_diff_density_rms 0.166 _refine_ls_abs_structure_details ; Flack x determined using 97 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.002(16) _refine_ls_extinction_coef 0.0333(15) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.229 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 18 _refine_ls_number_reflns 234 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.229 _refine_ls_R_factor_all 0.0141 _refine_ls_R_factor_gt 0.0141 _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^)+(0.0185P)^2^+0.9761P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0306 _refine_ls_wR_factor_ref 0.0306 _reflns_Friedel_coverage 0.708 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 234 _reflns_number_total 234 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc07322c2.cif _cod_data_source_block Cu10Te4S13 _cod_original_cell_volume 1080.33(3) _cod_database_code 1573678 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'Cu Te S' _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. ; _olex2_refinement_description ; 1. Others Fixed Sof: Cu2(0.16675) ; _shelx_res_file ; 1.res created by SHELXL-2014/7 TITL 1_a.res in I-43m REM Old TITL 1_a.res in I-43m REM SHELXT solution in I-43m REM R1 0.194, Rweak 0.073, Alpha 0.045, Orientation as input REM Flack x = 0.260 ( 0.038 ) from Parsons' quotients REM Formula found by SHELXT: Cu6 S19 Te4 CELL 0.71073 10.2609 10.2609 10.2609 90 90 90 ZERR 2 0.0001 0.0001 0.0001 0 0 0 LATT -2 SYMM -X,-Y,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Z,+X,+Y SYMM +Z,-X,-Y SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,+Z,+X SYMM -Y,+Z,-X SYMM +Y,-Z,-X SYMM -Y,-Z,+X SYMM +Y,+X,+Z SYMM -Y,-X,+Z SYMM +Y,-X,-Z SYMM -Y,+X,-Z SYMM +X,+Z,+Y SYMM -X,+Z,-Y SYMM -X,-Z,+Y SYMM +X,-Z,-Y SYMM +Z,+Y,+X SYMM +Z,-Y,-X SYMM -Z,+Y,-X SYMM -Z,-Y,+X SFAC Cu S Te UNIT 20 26 8 L.S. 30 PLAN 8 CONF list 4 MORE -1 fmap 2 acta REM REM REM WGHT 0.018500 0.976100 EXTI 0.033277 FVAR 0.25547 TE1 3 0.760345 0.239655 0.239655 10.16667 0.01430 0.01430 = 0.01430 -0.00075 0.00075 0.00075 CU1 1 1.000000 0.250000 0.500000 10.25000 0.02077 0.03095 = 0.02077 0.00000 0.00000 0.00000 CU2 1 0.712786 0.500000 0.500000 10.16675 0.02525 0.03044 = 0.03044 -0.00945 0.00000 0.00000 S1 2 0.859706 0.387949 0.387949 10.50000 0.01453 0.01553 = 0.01553 0.00103 -0.00364 -0.00364 S2 2 0.500000 0.500000 0.500000 10.04167 0.02138 0.02138 = 0.02138 0.00000 0.00000 0.00000 HKLF 4 REM 1_a.res in I-43m REM R1 = 0.0141 for 234 Fo > 4sig(Fo) and 0.0141 for all 234 data REM 18 parameters refined using 0 restraints END WGHT 0.0185 0.9761 REM Highest difference peak 0.274, deepest hole -0.906, 1-sigma level 0.166 Q1 1 0.6129 0.4996 0.5592 11.00000 0.05 0.27 Q2 1 0.7343 0.1574 0.1866 11.00000 0.05 0.27 Q3 1 0.8686 0.5001 0.3086 11.00000 0.05 0.27 Q4 1 0.9383 0.3013 0.6622 11.00000 0.05 0.27 Q5 1 0.8746 0.2981 0.1988 11.00000 0.05 0.25 Q6 1 0.9456 0.5038 0.3941 11.00000 0.05 0.25 Q7 1 0.7551 0.1518 0.3034 11.00000 0.05 0.25 Q8 1 0.7392 0.1955 0.1147 11.00000 0.05 0.25 ; _shelx_res_checksum 9579 _shelx_hkl_file ; 1 0 1 25.61 0.75 -1 0 -1 30.73 1.11 -1 0 1 27.04 0.69 1 0 -1 26.43 0.69 -1 1 0 29.26 1.08 1 0 1 29.29 1.06 0 -1 1 32.68 0.87 -1 0 -1 25.53 0.77 1 -1 0 27.69 1.06 1 1 0 27.58 0.67 -1 1 0 27.15 0.62 1 -1 0 28.13 0.63 -1 -1 0 26.51 0.64 0 1 -1 28.98 0.82 0 -1 -1 29.25 1.14 0 1 1 26.76 1.15 0 -1 1 26.85 0.78 0 -1 1 27.20 1.18 -1 0 1 27.78 0.97 0 1 -1 27.30 1.20 1 0 -1 25.16 0.92 1 1 0 25.90 0.98 1 -1 0 29.35 0.92 0 1 -1 27.28 1.28 1 0 1 27.52 0.82 -1 -1 0 27.31 0.95 0 -1 1 29.91 1.23 -1 -1 0 24.96 0.94 1 1 0 27.53 0.98 1 0 -1 27.03 0.94 0 -1 -1 27.34 0.89 1 1 0 26.04 0.95 -1 0 1 26.99 0.94 0 1 1 28.40 0.95 -1 -1 0 27.55 0.95 0 0 2 877.11 5.87 0 0 -2 822.82 5.76 0 0 -2 819.25 4.70 2 0 0 782.18 6.34 -2 0 0 773.12 6.08 0 2 0 725.31 4.66 0 -2 0 799.95 4.95 0 -2 0 854.24 6.71 0 0 -2 917.04 6.66 0 2 0 818.30 6.59 0 0 2 977.27 6.67 0 0 -2 902.09 6.54 0 -2 0 884.29 6.90 0 0 2 960.59 6.48 0 0 2 792.99 4.47 2 -1 1 334.02 4.63 1 1 -2 324.04 3.66 2 1 1 267.84 4.41 -2 -1 -1 297.06 4.64 1 -1 2 358.72 4.11 -1 -1 2 278.70 3.43 1 -1 2 321.60 3.85 2 -1 -1 285.92 4.05 -1 1 -2 290.63 3.68 2 -1 1 333.64 2.97 1 -2 1 310.63 4.45 -2 1 1 313.01 3.98 -2 1 -1 294.56 4.47 -1 1 -2 295.89 3.92 -1 2 -1 300.15 4.71 -2 -1 1 283.44 3.38 1 -2 1 328.88 3.22 -1 2 1 301.01 3.87 1 -2 -1 288.56 3.62 1 2 -1 345.79 3.32 -1 -2 1 302.38 2.95 -2 -1 1 301.62 2.43 -1 2 -1 302.46 3.14 -2 -1 -1 310.06 3.92 1 -1 -2 221.71 4.07 -1 -2 -1 295.64 3.95 2 1 -1 345.31 2.49 -2 1 1 307.70 3.66 -2 1 -1 305.35 2.75 1 2 1 287.08 4.04 2 -1 -1 299.56 3.01 2 1 1 254.40 3.68 -1 -1 -2 233.65 4.48 1 1 2 326.42 2.59 1 2 -1 295.37 5.46 1 -1 -2 291.02 3.03 -1 1 2 324.02 3.15 1 1 -2 310.47 5.32 -1 -1 2 281.94 4.71 1 2 1 310.89 3.70 -1 -2 1 275.63 4.81 -1 -2 -1 326.36 3.23 2 1 -1 287.61 4.47 2 -1 1 343.33 4.27 -1 2 -1 280.08 4.49 -2 -1 1 233.67 3.94 -1 1 -2 284.35 4.44 1 -2 -1 310.31 3.35 1 -1 2 333.67 4.51 1 -2 1 333.53 4.75 2 1 1 274.87 3.73 -1 -1 2 280.91 4.66 -1 -1 -2 296.95 4.35 -1 -2 1 302.53 3.35 1 -1 -2 304.00 3.09 -1 -2 -1 319.63 3.24 -1 1 2 323.58 3.14 -2 -1 1 256.43 4.07 1 1 2 248.84 3.93 1 2 1 310.02 3.67 1 1 -2 327.98 5.42 1 2 -1 310.42 5.52 2 1 1 271.71 3.66 2 1 -1 256.28 4.32 1 2 1 269.46 4.01 2 1 -1 287.44 3.38 -1 -2 1 301.39 4.95 -1 -2 -1 297.13 4.17 -2 0 -2 1386.08 7.97 2 0 -2 1495.72 6.88 2 0 2 1752.68 11.35 2 0 2 1557.40 7.82 -2 0 -2 1536.01 11.08 -2 2 0 1393.26 10.63 0 -2 2 1525.67 7.95 2 0 -2 1394.40 7.17 -2 0 2 1592.17 6.50 0 2 2 1772.18 12.94 -2 2 0 1688.78 7.17 -2 -2 0 1670.10 6.93 0 2 -2 1711.22 8.99 2 2 0 1802.95 7.84 2 -2 0 1669.13 6.80 0 -2 2 1641.58 12.39 2 0 -2 1675.43 10.48 -2 0 2 1755.21 10.88 2 0 2 1802.33 9.36 2 -2 0 1736.11 10.12 2 2 0 1518.20 10.57 -2 -2 0 1544.88 9.91 0 -2 2 1658.23 12.60 -2 -2 0 1503.67 9.83 2 2 0 1527.07 10.57 2 2 0 1431.52 9.48 0 2 2 1724.96 10.81 -2 0 2 1758.22 10.78 2 0 -2 1610.50 10.47 -2 -2 0 1305.52 9.31 0 -2 -2 1695.44 9.72 -2 2 -2 5292.07 22.42 2 -2 -2 7427.36 22.31 -2 2 -2 5463.58 16.43 -2 -2 2 6119.90 16.25 2 2 -2 6178.65 16.23 -2 2 2 8171.69 27.52 2 2 2 7637.61 28.41 2 2 2 6770.93 17.38 2 -2 2 8767.84 27.86 -2 -2 2 7126.33 27.81 -2 -2 2 6767.87 16.08 -2 -2 -2 6537.28 25.66 2 2 -2 7996.01 16.69 -2 -2 2 6865.78 27.34 2 2 2 7054.92 17.74 -3 0 -1 22.79 1.53 -3 -1 0 22.05 1.39 -3 1 0 23.73 1.40 -1 0 -3 22.17 1.25 -3 0 -1 22.08 0.78 -3 0 1 26.21 1.26 1 0 -3 19.03 1.10 1 0 3 25.38 1.25 0 1 -3 20.75 1.25 3 0 -1 23.04 1.32 0 1 -3 25.22 0.98 0 -1 3 25.82 0.93 -1 0 -3 18.80 1.12 3 1 0 23.60 0.76 1 3 0 20.76 1.01 -3 1 0 22.06 0.57 -1 3 0 21.73 1.01 3 -1 0 24.60 0.60 -3 -1 0 22.87 0.58 0 3 1 20.76 1.18 0 3 -1 32.03 1.23 -3 0 1 21.51 1.36 -1 -3 0 23.23 1.48 0 -3 -1 26.25 1.32 0 1 -3 18.55 1.55 0 -3 1 25.87 1.66 0 -1 -3 26.02 1.02 -1 0 3 25.38 1.36 1 0 -3 20.08 1.31 1 0 3 22.16 1.14 -3 -1 0 20.63 1.30 0 1 -3 24.07 1.68 -1 0 -3 23.91 1.27 0 1 3 24.79 0.96 1 3 0 26.79 1.77 0 3 1 23.18 1.10 0 -1 3 23.15 1.50 -1 3 0 21.88 1.39 1 -3 0 24.59 1.38 -3 0 1 21.01 1.29 0 -3 1 23.83 1.62 0 -1 3 25.20 1.55 -3 -1 0 21.83 1.33 -1 0 3 25.49 1.39 1 0 -3 23.09 1.41 0 -3 -1 27.00 1.33 0 1 3 19.91 1.04 0 1 3 25.95 0.98 -1 -3 0 22.44 1.26 0 -1 -3 22.99 1.12 1 0 -3 25.28 0.69 -1 -3 0 21.43 1.45 1 3 0 20.49 1.61 0 -3 -1 22.67 1.37 -1 2 -3 529.06 6.48 -1 -2 3 560.11 3.84 2 -1 -3 581.07 6.00 -3 1 -2 524.19 7.45 3 1 -2 498.63 5.03 -3 -1 2 535.06 4.55 -3 2 1 509.55 6.82 -2 1 -3 540.36 6.96 -2 1 -3 521.89 6.18 -3 1 2 534.69 5.72 1 -2 3 556.54 5.90 3 -1 -2 533.11 6.27 3 -1 2 513.54 5.08 -3 -1 -2 518.45 7.89 -3 -2 1 486.99 6.05 -3 -1 2 582.32 5.13 2 1 -3 524.40 5.69 -2 3 -1 555.82 8.30 -3 2 -1 527.15 7.58 -3 -2 -1 480.86 7.35 -2 -1 -3 529.35 7.49 -1 2 -3 546.99 6.23 3 2 1 506.83 6.09 3 -2 -1 568.43 4.45 3 -2 1 550.54 4.39 2 3 -1 547.26 5.07 -1 3 -2 555.45 5.54 -2 3 -1 555.70 5.14 3 1 -2 547.62 4.30 2 3 1 526.03 6.20 3 -1 -2 487.31 5.26 1 3 -2 549.71 5.45 -3 1 -2 538.09 4.99 1 2 -3 551.55 6.05 -3 -2 -1 522.94 5.15 -1 3 2 500.65 7.09 -3 2 -1 590.37 4.54 -2 3 1 511.24 5.65 -3 -1 -2 465.21 6.57 -3 -2 1 581.48 4.11 3 2 -1 574.89 4.24 -3 2 1 516.74 5.11 1 3 2 553.15 7.83 2 -1 -3 509.11 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-11 140.91 6.92 5 -2 -11 173.52 7.06 -11 5 -2 156.96 9.01 -11 -5 -2 152.47 8.11 -5 11 2 140.50 7.09 -2 11 -5 144.83 6.53 2 11 -5 124.27 6.20 5 11 2 149.58 7.60 -5 2 -11 160.95 7.46 5 2 -11 150.81 6.60 -5 11 -2 151.82 6.52 -2 5 -11 152.64 7.25 2 5 -11 146.95 6.90 5 11 -2 144.42 6.64 -2 11 5 145.39 7.98 2 11 5 148.22 7.98 -5 -11 2 153.78 7.48 5 -11 2 139.22 7.29 11 2 5 161.12 6.40 11 -5 -2 142.77 6.10 -5 -2 11 164.25 6.81 -5 -11 -2 130.05 5.23 11 -2 5 158.52 7.17 11 -5 2 132.93 6.64 5 -11 -2 141.23 6.51 5 -11 2 139.81 7.20 5 -11 -2 136.14 6.40 5 -2 11 151.46 6.57 2 -11 5 143.14 7.76 2 -5 11 141.68 6.78 -2 -11 5 167.95 8.23 -2 -5 11 144.09 6.42 -2 -5 11 151.38 6.71 -5 -11 2 185.89 7.15 -5 -11 2 149.87 7.47 -5 -2 11 155.64 6.51 -2 -11 -5 145.00 7.14 -5 -11 -2 171.22 8.20 5 -2 11 146.46 6.50 -5 -11 -2 132.69 5.29 2 -11 5 142.33 7.75 2 -5 11 141.63 6.90 2 -11 -5 151.02 6.31 -2 -11 5 172.93 8.45 -2 -11 5 166.05 5.76 -11 -4 -5 96.93 7.41 -4 -5 -11 96.60 5.76 4 -5 -11 76.83 4.64 -5 -4 -11 90.92 5.62 5 -4 -11 76.49 4.61 -11 4 -5 72.38 6.54 -4 -5 -11 97.61 6.16 -5 4 -11 66.23 5.18 -5 -4 -11 92.21 6.14 -11 -5 -4 95.17 7.19 4 11 5 65.12 5.57 -4 11 -5 68.36 4.48 4 11 -5 87.01 5.22 -5 11 -4 61.44 4.26 5 11 -4 82.50 5.04 -5 4 -11 67.55 4.86 -4 5 -11 71.14 5.15 5 4 -11 85.77 5.12 -5 11 4 87.62 6.46 4 5 -11 95.40 5.62 5 11 4 62.64 5.48 -4 11 5 79.70 6.14 -4 -11 5 72.17 5.52 -5 -11 4 61.12 5.16 -4 -5 11 63.17 4.50 -5 -4 11 72.12 4.73 5 -11 4 78.85 5.76 5 -4 11 95.27 5.79 4 -11 5 85.04 6.13 4 -5 11 100.46 6.19 11 -5 4 86.65 5.56 11 -4 5 81.09 5.32 -5 -11 -4 105.15 6.78 -4 -11 5 74.44 5.68 -5 -11 4 69.24 5.46 -4 -5 11 63.47 4.45 -5 -4 11 62.25 4.50 -5 -11 4 74.34 4.12 5 -11 -4 56.33 3.70 5 -11 4 84.70 6.02 5 -4 11 101.72 6.12 4 -11 5 88.08 6.41 -4 -11 5 71.68 3.96 4 -5 11 92.42 5.90 4 -11 -5 61.50 3.84 -6 1 -11 101.93 6.14 -6 -1 -11 107.55 6.17 -11 6 -1 104.51 7.62 -6 -1 -11 93.85 6.02 -11 -1 -6 108.03 7.90 -6 1 -11 99.84 6.21 -11 1 -6 106.04 7.84 6 -1 -11 108.16 5.49 -1 -6 -11 108.59 5.74 -11 -6 -1 117.07 6.78 1 -6 -11 118.04 5.86 -11 -6 1 102.66 5.55 6 11 -1 103.22 6.00 -6 11 1 100.27 5.98 -1 11 6 98.02 7.07 1 11 6 100.24 7.18 -1 11 -6 99.15 5.80 1 11 -6 97.90 5.56 6 11 1 97.89 6.16 6 1 -11 113.94 5.64 1 6 -11 108.21 6.18 -6 11 -1 100.52 5.53 -6 -11 1 106.02 6.15 11 1 6 97.25 5.21 -6 -11 -1 98.87 5.10 11 -6 -1 94.61 5.29 6 -11 -1 87.62 5.40 -6 -1 11 100.77 5.43 6 -11 1 91.92 5.69 11 -1 6 108.15 5.72 11 -6 1 98.13 5.67 6 -1 11 102.73 5.13 6 -1 11 103.92 5.18 1 -11 6 93.98 6.34 1 -6 11 110.54 6.26 -6 1 11 107.87 5.40 -1 -11 6 106.11 6.73 6 -11 1 100.84 6.11 -1 -6 11 97.96 5.73 1 -11 -6 92.39 5.17 -6 -11 1 117.08 6.17 -1 -11 -6 103.02 5.93 1 -6 -11 102.68 5.15 -6 -11 1 104.50 6.11 -6 -11 -1 116.88 6.72 -6 -11 -1 100.01 5.15 -6 -1 11 99.90 5.47 1 -11 6 101.83 6.75 -1 -11 6 107.92 4.59 1 -6 11 111.52 6.34 -1 -11 6 103.82 6.64 -1 -6 11 100.90 5.77 -6 1 11 101.79 5.18 0 0 -12 1016.05 18.63 -12 0 0 1040.28 18.66 0 -12 0 913.70 17.29 0 -12 0 917.64 16.21 0 -12 0 896.96 17.14 -12 -1 -1 969.97 18.86 1 1 -12 953.11 17.65 -12 -1 1 1014.55 17.05 -12 1 -1 1074.19 20.54 -12 1 1 984.45 17.60 1 -1 -12 1094.84 19.52 -1 12 1 951.62 18.05 1 12 1 1002.54 18.39 -1 12 -1 1005.27 17.84 1 12 -1 933.06 17.29 -1 -1 12 1006.86 13.72 1 -12 1 926.70 18.37 1 -12 -1 928.89 16.77 -1 -12 1 942.93 18.20 1 -1 12 920.63 13.03 -1 -12 -1 919.85 16.01 -1 -1 12 1019.72 13.74 1 -12 1 874.58 15.50 1 -12 -1 949.67 16.27 1 -12 1 912.03 18.40 1 -12 -1 934.09 17.05 -1 -12 1 962.68 16.52 -1 -12 1 947.95 18.16 1 -1 12 906.17 12.92 -1 -12 -1 923.65 16.72 -1 -12 -1 913.28 16.04 -12 -2 0 394.75 11.17 -12 0 -2 398.87 13.13 -2 0 -12 376.37 11.51 2 0 -12 386.30 11.33 -12 0 2 392.79 10.26 0 -2 -12 407.03 11.91 -12 2 0 397.59 11.99 0 12 2 353.74 11.27 0 2 -12 371.30 11.03 0 12 -2 375.11 10.83 -2 12 0 355.14 10.78 2 12 0 362.47 11.11 2 -12 0 354.19 11.33 0 -12 2 377.73 11.88 0 -2 12 373.41 8.88 -2 -12 0 370.61 10.57 0 -2 12 361.54 8.79 -2 -12 0 366.25 10.72 -2 -12 0 385.69 10.81 2 -12 0 353.67 9.88 2 -12 0 350.97 11.27 0 -12 2 366.12 9.84 0 -12 2 356.77 11.55 0 -12 -2 376.67 10.69 -12 -2 -2 78.85 5.85 -12 -2 2 79.11 4.58 -12 2 -2 70.99 5.70 -2 -2 -12 73.62 5.19 2 -2 -12 75.74 5.10 -12 2 2 79.23 5.03 -2 12 2 69.15 5.03 2 12 2 59.39 4.74 -2 2 -12 64.47 4.78 2 2 -12 67.84 4.84 -2 12 -2 65.72 4.61 2 12 -2 68.05 4.73 -2 -2 12 58.57 3.59 12 -2 2 71.86 4.71 2 -12 2 74.68 5.51 2 -2 12 69.15 4.00 -2 -12 2 63.14 4.86 -2 -12 2 64.67 4.93 -2 -12 2 71.09 4.44 -2 -2 12 64.27 3.75 -2 -12 -2 75.85 5.03 2 -12 2 69.60 4.39 2 -12 -2 55.12 3.95 2 -12 2 71.35 5.44 2 -12 -2 58.54 4.16 2 -2 12 67.32 4.00 3 1 -12 269.93 9.29 -12 -3 -1 277.11 10.14 -12 -3 1 286.97 9.05 -12 -1 -3 281.30 11.58 -12 1 -3 293.93 12.07 -3 1 -12 259.00 9.55 1 -3 -12 316.95 10.55 -12 -1 3 267.57 7.88 -12 3 -1 289.55 11.26 -12 1 3 250.82 8.15 -12 3 1 259.03 9.61 -3 -1 -12 264.34 9.86 3 -1 -12 288.41 9.79 -3 12 1 244.64 9.29 3 12 1 256.62 9.58 -1 12 3 243.84 9.84 1 12 3 264.08 10.19 -1 12 -3 256.16 8.96 1 3 -12 263.70 9.39 1 12 -3 252.04 8.93 -3 12 -1 260.54 9.21 3 12 -1 250.74 9.13 -3 -12 1 268.42 9.61 -3 -12 -1 249.58 8.07 -3 -1 12 283.05 7.89 12 -1 3 270.97 8.98 12 -3 1 247.66 8.62 3 -12 1 260.78 10.38 3 -12 -1 263.29 9.78 1 -12 3 250.71 10.07 1 -3 12 253.41 7.99 -1 -12 3 291.01 10.74 -1 -3 12 262.58 7.83 -1 -3 12 263.26 7.95 -1 -12 -3 259.27 9.24 -3 -12 1 277.16 9.74 -3 -12 -1 256.35 8.27 -3 -12 1 283.70 9.16 -3 -12 -1 281.98 9.91 -3 -1 12 286.44 7.94 3 -12 -1 244.03 8.18 1 -12 3 264.87 8.37 3 -12 1 251.81 10.01 3 -12 -1 248.15 9.38 1 -12 3 242.42 10.01 -1 -12 3 287.32 8.56 1 -3 12 251.48 7.91 -1 -12 3 279.45 10.48 -12 3 3 909.61 16.73 -12 -3 -3 903.45 20.83 -12 -3 3 1002.65 15.01 -3 -3 -12 1029.98 19.72 3 -3 -12 1221.14 20.27 -12 3 -3 1091.40 24.45 -3 -3 -12 969.82 17.83 -3 12 3 873.05 19.00 3 12 3 1008.84 21.04 -3 3 -12 1025.99 19.28 -3 12 -3 903.70 17.00 3 3 -12 935.93 17.59 3 12 -3 916.04 17.45 -3 -3 12 992.08 15.81 12 -3 3 921.69 17.65 3 -12 3 912.23 20.32 3 -3 12 887.43 15.78 -3 -12 3 967.35 19.63 -3 -12 3 972.95 19.83 -3 -12 3 1122.67 17.15 -3 -3 12 1037.87 16.27 -3 -12 -3 972.23 19.61 3 -12 -3 939.11 15.85 3 -12 3 888.66 19.73 3 -3 12 869.34 15.78 4 0 -12 2269.44 26.72 -12 -4 0 2123.12 26.23 -4 0 -12 2078.96 25.44 -12 0 -4 2031.81 33.08 -4 0 -12 2078.45 27.47 -12 0 4 2005.41 21.33 -12 4 0 2127.16 30.20 4 12 0 2129.45 27.78 0 12 -4 2051.17 26.03 0 12 4 2109.89 30.28 0 4 -12 2082.06 26.81 -4 12 0 2113.78 27.18 -4 -12 0 2093.27 25.26 12 0 4 2282.79 26.12 12 -4 0 2137.66 25.51 4 -12 0 1987.30 27.53 0 -12 4 2136.15 29.69 0 -4 12 2113.42 24.11 0 -12 -4 2126.03 26.03 -4 -12 0 2097.30 25.40 4 -12 0 2015.10 28.09 -4 -12 0 2281.82 28.15 0 -12 4 2256.80 23.51 0 -12 4 2188.35 30.61 0 -4 12 2134.03 24.03 -4 -2 -12 318.89 10.58 -12 2 4 319.59 9.19 -12 -4 -2 351.78 12.39 -12 4 2 329.88 11.06 -12 -2 -4 332.89 13.45 -12 -4 2 334.96 9.28 -2 -4 -12 366.00 11.63 2 -4 -12 388.93 11.40 -12 2 -4 359.26 14.31 -4 -2 -12 324.79 11.09 4 -2 -12 381.75 11.25 -12 4 -2 359.98 13.82 -2 -4 -12 351.30 10.67 -4 12 2 302.18 10.95 4 12 2 326.53 11.62 -2 12 -4 319.21 10.33 2 12 -4 320.17 10.43 -4 2 -12 311.78 10.73 4 2 -12 328.48 10.22 -2 12 4 306.79 11.74 -2 4 -12 322.32 10.73 2 4 -12 318.90 10.34 2 12 4 323.16 12.29 -4 12 -2 321.52 10.22 4 12 -2 332.39 10.69 -2 -4 12 325.40 9.34 -4 -12 2 321.40 10.97 -4 -2 12 335.97 9.27 12 -2 4 319.50 10.36 4 -12 2 314.45 11.51 4 -12 -2 299.38 10.00 4 -2 12 312.37 9.27 2 -12 4 301.58 11.55 2 -4 12 329.34 9.98 -2 -12 4 333.97 11.93 -2 -12 4 369.61 9.53 -2 -4 12 325.45 9.35 -4 -12 2 332.40 11.13 -2 -12 -4 338.69 11.30 -4 -2 12 340.31 9.32 4 -12 -2 294.65 8.92 -4 -12 2 390.85 10.93 4 -12 2 313.26 11.64 4 -12 -2 296.99 10.07 4 -2 12 300.30 9.08 2 -12 4 308.87 11.79 2 -4 12 318.18 9.86 2 -12 -4 311.71 9.36 -4 -12 -2 343.09 11.56 -2 -12 4 333.12 11.86 0 0 0 0.00 0.00 TITL 1 in Pn-3n REM Pn-3n (#222 in standard setting) CELL 0.71073 10.260947 10.260947 10.260947 90.0000 90.0000 90.0000 ZERR 7.00 0.000129 0.000129 0.000129 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y+1/2, z SYMM -x+1/2, y,-z+1/2 SYMM x,-y+1/2,-z+1/2 SYMM z, x, y SYMM z,-x+1/2,-y+1/2 SYMM -z+1/2,-x+1/2, y SYMM -z+1/2, x,-y+1/2 SYMM y, z, x SYMM -y+1/2, z,-x+1/2 SYMM y,-z+1/2,-x+1/2 SYMM -y+1/2,-z+1/2, x SYMM y, x,-z+1/2 SYMM -y+1/2,-x+1/2,-z+1/2 SYMM y,-x+1/2, z SYMM -y+1/2, x, z SYMM x, z,-y+1/2 SYMM -x+1/2, z, y SYMM -x+1/2,-z+1/2,-y+1/2 SYMM x,-z+1/2, y SYMM z, y,-x+1/2 SYMM z,-y+1/2, x SYMM -z+1/2, y, x SYMM -z+1/2,-y+1/2,-x+1/2 SFAC S Cl Cu Te UNIT 7.00 7.00 7.00 7.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 34668 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.751 _oxdiff_exptl_absorpt_empirical_full_min 0.529 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, z' '-y, -x, z' 'y, -x, -z' '-y, x, -z' 'x, z, y' '-x, z, -y' '-x, -z, y' 'x, -z, -y' 'z, y, x' 'z, -y, -x' '-z, y, -x' '-z, -y, x' '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+1/2' 'x+1/2, -y+1/2, -z+1/2' 'z+1/2, 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+1/2, x+1/2, -y+1/2' 'y+1/2, z+1/2, 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+1/2, x+1/2' 'y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' 'x+1/2, -z+1/2, -y+1/2' 'z+1/2, y+1/2, x+1/2' 'z+1/2, -y+1/2, -x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' 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 Te1 Te 0.76034(3) 0.23966(3) 0.23966(3) 0.0143(2) Uani 1 6 d S T P . . Cu1 Cu 1.0000 0.2500 0.5000 0.0242(4) Uani 1 4 d S T P . . Cu2 Cu 0.7128(2) 0.5000 0.5000 0.0287(4) Uani 0.667 4 d S T P . . S1 S 0.85971(11) 0.38795(11) 0.38795(11) 0.0152(4) Uani 1 2 d S T P . . S2 S 0.5000 0.5000 0.5000 0.0214(9) Uani 1 24 d S T P . . 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 Te1 0.0143(2) 0.0143(2) 0.0143(2) -0.00075(10) 0.00075(10) 0.00075(10) Cu1 0.0208(3) 0.0310(7) 0.0208(3) 0.000 0.000 0.000 Cu2 0.0253(10) 0.0304(5) 0.0304(5) -0.0095(7) 0.000 0.000 S1 0.0145(5) 0.0155(4) 0.0155(4) 0.0010(4) -0.0036(3) -0.0036(3) S2 0.0214(9) 0.0214(9) 0.0214(9) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu Cu 0.3201 1.2651 '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' Te Te -0.5308 1.6751 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Te1 S1 97.98(5) . 10_656 ? S1 Te1 S1 97.98(5) . 7_665 ? S1 Te1 S1 97.98(5) 10_656 7_665 ? S1 Cu1 S1 111.79(3) 36_654 . ? S1 Cu1 S1 104.93(6) 36_654 35_556 ? S1 Cu1 S1 111.79(3) 3_756 35_556 ? S1 Cu1 S1 111.79(3) 35_556 . ? S1 Cu1 S1 111.79(3) 3_756 36_654 ? S1 Cu1 S1 104.93(6) 3_756 . ? S1 Cu2 S1 94.33(12) . 4_566 ? S2 Cu2 S1 132.84(6) . . ? S2 Cu2 S1 132.83(6) . 4_566 ? Cu1 S1 Te1 101.08(5) . . ? Cu1 S1 Te1 101.08(5) 30_565 . ? Cu1 S1 Cu1 102.66(5) 30_565 . ? Cu2 S1 Te1 111.81(6) . . ? Cu2 S1 Cu1 118.72(6) . 30_565 ? Cu2 S1 Cu1 118.72(6) . . ? Cu2 S2 Cu2 90.0 . 10_656 ? Cu2 S2 Cu2 90.0 2_665 6_566 ? Cu2 S2 Cu2 90.0 . 6_566 ? Cu2 S2 Cu2 180.0 . 2_665 ? Cu2 S2 Cu2 180.0 5 6_566 ? Cu2 S2 Cu2 90.0 10_656 2_665 ? Cu2 S2 Cu2 90.0 10_656 6_566 ? Cu2 S2 Cu2 90.0 . 9 ? Cu2 S2 Cu2 90.0 6_566 9 ? Cu2 S2 Cu2 90.0 2_665 9 ? Cu2 S2 Cu2 180.0 10_656 9 ? Cu2 S2 Cu2 90.0 . 5 ? Cu2 S2 Cu2 90.0 5 9 ? Cu2 S2 Cu2 90.0 10_656 5 ? Cu2 S2 Cu2 90.0 2_665 5 ? 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 Te1 S1 2.3812(13) . ? Te1 S1 2.3812(13) 10_656 ? Te1 S1 2.3812(13) 7_665 ? Cu1 S1 2.3233(8) 3_756 ? Cu1 S1 2.3233(7) . ? Cu1 S1 2.3233(7) 35_556 ? Cu1 S1 2.3233(7) 36_654 ? Cu2 S1 2.2173(18) . ? Cu2 S1 2.2173(18) 4_566 ? Cu2 S2 2.183(2) . ? S1 Cu1 2.3233(7) 30_565 ? S2 Cu2 2.183(2) 6_566 ? S2 Cu2 2.183(2) 5 ? S2 Cu2 2.183(2) 10_656 ? S2 Cu2 2.183(2) 9 ? S2 Cu2 2.183(2) 2_665 ?