#------------------------------------------------------------------------------ #$Date: 2025-11-16 15:14:45 +0000 (Sun, 16 Nov 2025) $ #$Revision: 303311 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/01/3500146.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_3500146 loop_ _publ_author_name 'Yan-Cong Chen' _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; _journal_name_full 'Personal communication to COD' _journal_year 2025 _chemical_formula_moiety '0.021(Br48 Na48)' _chemical_formula_sum 'Br Na' _chemical_formula_weight 102.90 _space_group_crystal_system cubic _space_group_IT_number 225 _space_group_name_Hall '-F 4 2 3' _space_group_name_H-M_alt 'F m -3 m' _atom_sites_solution_hydrogens . _atom_sites_solution_primary dual _audit_creation_date 2025-11-16 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.9134(7) _cell_length_b 5.9134(7) _cell_length_c 5.9134(7) _cell_measurement_reflns_used 259 _cell_measurement_temperature 297.00 _cell_measurement_theta_max 26.73 _cell_measurement_theta_min 5.97 _cell_volume 206.78(4) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 297.00 _diffrn_detector 'Charge-Integrating Pixel Array' _diffrn_detector_area_resol_mean 7.4 _diffrn_detector_type 'Bruker PHOTON II 7' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.960 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker D8 QUEST' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'multilayer optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0455 _diffrn_reflns_av_unetI/netI 0.0264 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.960 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 239 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.960 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.490 _diffrn_reflns_theta_min 5.975 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_target Mo _diffrn_source_type 'I\mS High Brilliance' _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 19.568 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.4674 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1887 before and 0.0780 after correction. The Ratio of minimum to maximum transmission is 0.6269. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 3.305 _exptl_crystal_description block _exptl_crystal_F_000 184 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _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. ; _refine_diff_density_max 1.016 _refine_diff_density_min -0.532 _refine_diff_density_rms 0.265 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.315 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 3 _refine_ls_number_reflns 24 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.315 _refine_ls_R_factor_all 0.0262 _refine_ls_R_factor_gt 0.0262 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.0479 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 24 _reflns_number_total 24 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file a.cif _cod_data_source_block a _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas ; _cod_original_cell_volume 206.78(7) _cod_database_code 3500146 _shelx_shelxl_version_number 2018/3 _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_max 0.245 _shelx_estimated_absorpt_t_min 0.245 _olex2_refinement_description ; ; _shelx_res_file ; TITL a_a.res in Fm-3m a.res created by SHELXL-2018/3 at 23:05:15 on 16-Nov-2025 REM Old TITL a in F-43m REM SHELXT solution in Fm-3m: R1 0.126, Rweak 0.179, Alpha 0.004 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: Na Cl CELL 0.71073 5.9134 5.9134 5.9134 90 90 90 ZERR 4 0.0007 0.0007 0.0007 0 0 0 LATT 4 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 Br Na UNIT 4 4 L.S. 10 PLAN 1 SIZE 0.1 0.1 0.1 TEMP 23.85 CONF list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.029500 FVAR 0.63376 BR1 1 1.000000 0.500000 0.500000 10.02083 0.02149 0.02149 = 0.02149 0.00000 0.00000 0.00000 NA3 2 0.500000 0.500000 0.500000 10.02083 0.02281 0.02281 = 0.02281 0.00000 0.00000 0.00000 HKLF 4 REM a_a.res in Fm-3m REM wR2 = 0.047905, GooF = S = 1.31515, Restrained GooF = 1.31515 for all data REM R1 = 0.026236 for 24 Fo > 4sig(Fo) and 0.026236 for all 24 data REM 3 parameters refined using 0 restraints END WGHT 0.0295 0.0000 REM Highest difference peak 1.016, deepest hole -0.532, 1-sigma level 0.265 Q1 1 1.0725 0.5000 0.5000 10.12500 0.05 0.54 ; _shelx_res_checksum 37118 _shelx_hkl_file ; -1 -1 -1 2492.75 117.09 1 -1 1 2482.75 116.69 1 1 -1 2388.96 117.69 -1 1 1 2480.35 117.69 1 -1 -1 2349.06 117.49 -1 -1 1 2495.35 117.79 -1 1 -1 2423.56 116.39 1 1 1 2376.46 117.09 0 -2 0 9999.00 474.05 -2 0 -2 6060.49 289.67 -2 0 2 6040.10 291.17 0 -2 -2 6456.95 290.47 0 -2 2 6124.19 290.17 0 2 -2 5768.02 290.17 0 2 2 5856.31 290.57 2 -2 0 6571.24 288.37 2 -2 0 5920.11 287.57 2 0 2 5740.93 289.67 -2 -2 -2 4609.74 218.28 2 -2 2 4354.96 217.78 2 2 -2 4621.64 219.98 -2 2 2 4735.23 219.38 2 -2 -2 4191.78 219.38 -2 -2 2 4554.64 219.78 -2 2 -2 4673.83 216.78 -1 3 1 1377.86 70.29 -1 -3 -1 1397.76 69.49 -1 -1 -3 1557.74 73.19 3 1 -1 1362.46 71.49 -1 1 3 1441.36 75.59 1 3 -1 1392.16 70.89 1 3 -1 1332.87 68.99 3 -1 1 1402.36 69.49 1 -1 3 1417.46 73.39 -3 1 -1 1369.36 68.99 1 -3 -1 1488.05 68.79 1 3 1 1421.06 69.99 3 -1 -1 1408.66 71.79 -3 -3 -1 990.70 51.29 3 1 -3 1097.99 59.19 1 3 -3 918.91 55.09 -3 1 3 902.01 56.39 -1 -3 -3 994.90 52.69 1 -3 3 952.70 53.09 3 3 -1 983.00 55.09 -1 3 3 1084.49 58.19 3 -1 3 909.41 52.49 3 3 -1 953.40 50.79 -1 -3 3 960.40 54.89 1 3 3 916.81 53.79 3 -3 -1 937.71 52.19 3 -1 -3 961.80 57.09 1 -3 -3 1076.59 54.99 -3 -1 3 1030.60 57.19 -1 3 -3 1019.70 53.99 -3 1 -3 1022.90 51.59 3 3 1 894.11 51.29 -3 -3 -3 715.63 42.00 3 3 -3 695.73 47.40 -3 3 3 716.33 47.10 3 -3 3 651.13 42.70 -3 3 -3 751.52 37.90 3 3 3 685.63 43.70 0 0 -4 3609.04 192.78 0 0 4 3963.10 194.88 0 4 0 4033.80 187.68 4 0 0 3928.51 191.78 4 0 0 4056.09 191.88 4 -2 0 3402.06 154.68 4 -2 0 2985.20 151.48 0 4 2 2949.00 153.98 0 4 -2 3156.68 151.28 0 4 -2 2948.41 153.28 -2 0 -4 3329.17 157.38 0 -4 -2 3241.78 152.58 4 0 2 2872.31 141.39 4 0 -2 3022.00 144.99 2 4 0 2902.01 140.39 -4 0 -2 2818.22 140.59 0 -2 -4 2809.32 145.09 0 -2 4 2862.61 145.79 0 2 -4 2858.51 144.49 0 2 4 2929.61 146.29 -4 -2 -2 2301.37 116.89 2 2 -4 2172.78 122.09 -4 2 2 2575.14 119.89 -2 -4 -2 2397.36 116.69 -2 -2 -4 2392.26 119.99 2 4 -2 2415.76 119.89 -2 2 4 2523.85 125.49 -2 4 2 2289.57 117.09 2 -2 4 2236.18 120.49 4 2 -2 2145.99 119.59 2 4 -2 2486.95 116.49 2 -4 -2 2497.85 115.79 -2 -2 4 2224.18 122.89 -4 2 -2 2389.26 114.79 2 4 2 2311.97 117.49 4 -2 -2 2477.35 122.29 -2 2 -4 2548.55 119.09 2 -2 -4 2185.48 121.49 4 2 2 2194.08 117.29 -4 0 -4 1617.04 80.69 -4 0 4 1325.97 107.39 0 -4 -4 1609.74 82.29 0 -4 4 1586.64 84.69 0 4 4 1444.86 86.29 4 0 -4 1409.06 88.49 4 0 4 1524.45 83.89 4 4 0 1478.75 79.39 -4 -4 -2 1347.07 69.69 -4 -2 -4 1145.29 70.89 2 -4 4 1268.07 71.59 -4 2 4 1314.27 80.99 -2 -4 -4 1242.28 71.89 4 4 -2 1300.77 70.59 -2 4 4 1169.88 80.09 4 2 -4 1278.97 80.29 -2 4 -4 1341.77 67.89 2 -4 -4 1325.27 74.79 4 -4 -2 1264.97 71.39 4 -2 -4 1193.08 81.19 2 4 4 1319.67 76.19 -4 -4 -4 680.03 54.99 -4 4 4 871.61 69.79 4 4 -4 818.22 63.09 4 -4 -4 845.42 86.19 4 4 4 808.62 64.99 -1 -5 -1 789.32 42.10 -1 -1 -5 676.33 51.29 5 1 -1 730.33 50.89 5 1 -1 711.73 43.20 -1 5 1 683.73 41.40 1 5 -1 778.22 39.80 1 5 -1 763.62 44.50 1 -1 5 770.22 55.89 1 1 -5 861.41 55.39 5 -1 1 703.83 42.10 1 -1 -5 665.63 51.19 1 -5 -1 763.82 37.70 1 5 1 752.32 41.90 5 -1 -1 742.83 50.59 5 -1 -1 724.83 42.10 -1 -1 5 814.62 60.29 -1 1 -5 771.72 50.89 5 1 1 746.23 43.30 1 5 -3 592.64 49.00 1 5 -3 588.04 36.30 5 -3 1 567.74 39.70 5 -3 1 557.34 34.40 -1 5 3 578.44 49.50 -3 1 5 580.34 62.99 -1 -5 -3 504.95 36.70 3 1 -5 541.15 51.29 3 1 5 499.95 47.50 -3 -1 5 687.93 78.39 1 5 3 555.14 44.50 3 -1 -5 520.35 52.29 -1 5 -3 550.14 34.60 -1 5 -3 570.64 30.90 5 3 1 578.44 40.10 1 -5 -3 565.54 36.10 5 -3 -1 550.84 45.30 5 -3 -1 621.54 34.30 -3 -5 -1 585.64 35.00 -1 -3 -5 454.75 45.50 5 1 -3 464.05 49.70 5 1 -3 626.44 42.20 -5 -1 -3 576.64 40.70 -1 3 5 658.53 58.89 3 5 -1 543.05 38.40 3 5 1 552.14 40.00 1 -3 -5 581.24 49.90 1 3 5 481.65 51.49 5 -1 -3 535.55 53.19 -3 -5 -3 383.16 35.00 -3 -3 -5 498.15 47.60 -3 3 5 353.46 62.89 -3 5 3 396.56 43.70 5 3 -3 399.46 41.10 3 5 -3 395.36 40.50 3 3 5 421.66 55.79 3 -3 -5 394.46 58.39 3 5 3 417.66 43.80 5 -3 -3 452.85 58.69 3 -5 -3 432.86 34.90 -5 1 5 211.68 52.59 -1 -5 -5 276.57 45.90 -1 5 5 204.48 46.60 5 5 -1 349.47 49.20 1 5 5 243.58 49.00 5 -1 -5 280.97 62.69 1 -5 -5 317.87 47.80 5 5 1 334.47 41.80 -3 -5 -5 156.18 31.40 3 5 5 216.78 57.29 0 0 6 1280.57 91.69 0 6 0 1328.77 69.29 0 6 0 1343.27 68.29 6 0 0 1401.46 83.79 6 -2 0 1039.10 67.99 2 0 -6 921.11 71.29 0 6 -2 1003.00 52.39 0 6 2 1055.09 62.59 0 -6 -2 1041.00 54.89 0 6 -2 1014.10 56.99 -2 0 6 1221.98 91.89 6 -4 0 559.64 52.59 0 6 -4 632.94 41.20 0 6 4 574.34 71.19 0 -6 -4 642.64 47.70 6 0 -2 1002.60 76.09 2 6 0 1141.89 61.49 0 -2 -6 1125.99 75.29 0 2 6 1071.39 82.79 -2 2 6 1012.00 87.69 6 2 -2 994.90 84.89 2 6 -2 893.21 71.89 2 6 2 902.71 60.89 6 -2 -2 953.60 73.29 -4 2 6 547.45 78.89 -2 -6 -4 593.24 55.69 4 -2 -6 573.14 87.49 4 6 0 697.53 58.49 6 0 -4 566.54 85.99 0 4 6 803.62 94.09 0 -4 -6 585.64 103.29 -2 -4 -6 495.35 72.79 -2 4 6 564.04 102.69 -4 -6 -2 481.45 45.80 2 -4 -6 529.15 74.19 6 -2 -4 549.95 121.69 4 6 2 471.85 57.99 1 7 -1 285.67 30.30 7 1 -1 218.18 51.99 7 -1 1 342.17 50.89 7 -1 -1 279.47 49.60 1 7 1 315.77 38.60 7 1 1 305.27 54.09 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 37317 _olex2_submission_special_instructions 'No special instructions were received' 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, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y, x+1/2, -z+1/2' '-y, -x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' '-y, x+1/2, z+1/2' 'x, z+1/2, -y+1/2' '-x, z+1/2, y+1/2' '-x, -z+1/2, -y+1/2' 'x, -z+1/2, y+1/2' 'z, y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' '-z, y+1/2, x+1/2' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, x, -z+1/2' '-y+1/2, -x, -z+1/2' 'y+1/2, -x, z+1/2' '-y+1/2, x, z+1/2' 'x+1/2, z, -y+1/2' '-x+1/2, z, y+1/2' '-x+1/2, -z, -y+1/2' 'x+1/2, -z, y+1/2' 'z+1/2, y, -x+1/2' 'z+1/2, -y, x+1/2' '-z+1/2, y, x+1/2' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' 'y+1/2, -x+1/2, z' '-y+1/2, x+1/2, z' 'x+1/2, z+1/2, -y' '-x+1/2, z+1/2, y' '-x+1/2, -z+1/2, -y' 'x+1/2, -z+1/2, y' 'z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, x' '-z+1/2, y+1/2, x' '-z+1/2, -y+1/2, -x' '-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, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' '-y, z+1/2, x+1/2' 'y, z+1/2, -x+1/2' '-y, -x+1/2, z+1/2' 'y, x+1/2, z+1/2' '-y, x+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' '-x, -z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' '-x, z+1/2, -y+1/2' '-z, -y+1/2, x+1/2' '-z, y+1/2, -x+1/2' 'z, -y+1/2, -x+1/2' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' '-y+1/2, z, x+1/2' 'y+1/2, z, -x+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, x, z+1/2' '-y+1/2, x, -z+1/2' 'y+1/2, -x, -z+1/2' '-x+1/2, -z, y+1/2' 'x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' '-x+1/2, z, -y+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, y, -x+1/2' 'z+1/2, -y, -x+1/2' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-z+1/2, -x+1/2, -y' '-z+1/2, x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' '-y+1/2, z+1/2, x' 'y+1/2, z+1/2, -x' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' '-y+1/2, x+1/2, -z' 'y+1/2, -x+1/2, -z' '-x+1/2, -z+1/2, y' 'x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' '-x+1/2, z+1/2, -y' '-z+1/2, -y+1/2, x' '-z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, -x' 'z+1/2, y+1/2, x' 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 Br1 Br 1.000000 0.500000 0.500000 0.0215(6) Uani 1 48 d S T P . . Na3 Na 0.500000 0.500000 0.500000 0.0228(14) Uani 1 48 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 Br1 0.0215(6) 0.0215(6) 0.0215(6) 0.000 0.000 0.000 Na3 0.0228(14) 0.0228(14) 0.0228(14) 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 Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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 Na3 Br1 Na3 90.0 73 . Na3 Br1 Na3 90.0 1_655 49 Na3 Br1 Na3 90.0 1_655 73_545 Na3 Br1 Na3 90.0 73 1_655 Na3 Br1 Na3 180.0 73 73_545 Na3 Br1 Na3 180.0 . 1_655 Na3 Br1 Na3 90.0 . 49 Na3 Br1 Na3 90.0 73 49_554 Na3 Br1 Na3 180.0 49_554 49 Na3 Br1 Na3 90.0 . 49_554 Na3 Br1 Na3 90.0 . 73_545 Na3 Br1 Na3 90.0 1_655 49_554 Na3 Br1 Na3 90.0 49_554 73_545 Na3 Br1 Na3 90.0 73 49 Na3 Br1 Na3 90.0 49 73_545 Br1 Na3 Br1 90.0 73_455 . Br1 Na3 Br1 90.0 1_455 49_455 Br1 Na3 Br1 90.0 1_455 73_445 Br1 Na3 Br1 90.0 73_455 1_455 Br1 Na3 Br1 180.0 73_455 73_445 Br1 Na3 Br1 180.0 . 1_455 Br1 Na3 Br1 90.0 . 49_455 Br1 Na3 Br1 90.0 73_455 49_454 Br1 Na3 Br1 180.0 49_454 49_455 Br1 Na3 Br1 90.0 . 49_454 Br1 Na3 Br1 90.0 . 73_445 Br1 Na3 Br1 90.0 1_455 49_454 Br1 Na3 Br1 90.0 49_454 73_445 Br1 Na3 Br1 90.0 73_455 49_455 Br1 Na3 Br1 90.0 49_455 73_445 Br1 Na3 Na3 135.0 . 49_454 Br1 Na3 Na3 45.0 73_445 73_445 Br1 Na3 Na3 90.0 . 25 Br1 Na3 Na3 45.0 49_454 49_454 Br1 Na3 Na3 135.0 49_454 49 Br1 Na3 Na3 90.0 73_445 49_454 Br1 Na3 Na3 135.0 73_445 25 Br1 Na3 Na3 90.0 49_454 73 Br1 Na3 Na3 45.0 . 49 Br1 Na3 Na3 90.0 49_455 73 Br1 Na3 Na3 90.0 73_445 49 Br1 Na3 Na3 135.0 73_445 73 Br1 Na3 Na3 135.0 49_454 25 Br1 Na3 Na3 135.0 73_455 25_544 Br1 Na3 Na3 90.0 49_455 73_445 Br1 Na3 Na3 90.0 . 25_544 Br1 Na3 Na3 90.0 73_455 49 Br1 Na3 Na3 90.0 1_455 25_544 Br1 Na3 Na3 135.0 1_455 49 Br1 Na3 Na3 45.0 49_454 25_544 Br1 Na3 Na3 45.0 49_455 49 Br1 Na3 Na3 45.0 73_445 25_544 Br1 Na3 Na3 45.0 73_455 25 Br1 Na3 Na3 135.0 73_455 73_445 Br1 Na3 Na3 90.0 1_455 25 Br1 Na3 Na3 135.0 . 73_445 Br1 Na3 Na3 45.0 49_455 25 Br1 Na3 Na3 45.0 1_455 73_445 Br1 Na3 Na3 90.0 73_455 49_454 Br1 Na3 Na3 90.0 49_454 73_445 Br1 Na3 Na3 45.0 1_455 49_454 Br1 Na3 Na3 45.0 73_455 73 Br1 Na3 Na3 135.0 49_455 49_454 Br1 Na3 Na3 45.0 . 73 Br1 Na3 Na3 135.0 1_455 73 Br1 Na3 Na3 135.0 49_455 25_544 Na3 Na3 Na3 60.0 73 25 Na3 Na3 Na3 120.0 73 25_544 Na3 Na3 Na3 60.0 73_445 49_454 Na3 Na3 Na3 180.0 25_544 25 Na3 Na3 Na3 120.0 73 49_454 Na3 Na3 Na3 120.0 73_445 25 Na3 Na3 Na3 120.0 25_544 49 Na3 Na3 Na3 60.0 49 25 Na3 Na3 Na3 60.0 73 49 Na3 Na3 Na3 120.0 73_445 49 Na3 Na3 Na3 60.0 25_544 49_454 Na3 Na3 Na3 180.0 73 73_445 Na3 Na3 Na3 180.0 49 49_454 Na3 Na3 Na3 60.0 25_544 73_445 Na3 Na3 Na3 120.0 25 49_454 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Br1 Na3 2.9567(4) 73 Br1 Na3 2.9567(4) 49 Br1 Na3 2.9567(4) 49_554 Br1 Na3 2.9567(4) . Br1 Na3 2.9567(4) 1_655 Br1 Na3 2.9567(4) 73_545 Na3 Na3 4.1814(5) 73 Na3 Na3 4.1814(5) 25 Na3 Na3 4.1814(5) 49 Na3 Na3 4.1814(5) 25_544 Na3 Na3 4.1814(5) 49_454 Na3 Na3 4.1814(5) 73_445