#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204752.hkl $ #------------------------------------------------------------------------------ # # 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_2204752_Fobs loop_ _publ_author_name 'Hossaini Sadr, Moayad' 'Seyed Ahmadian, Seyed Masoud' 'Brooks, Neil R.' 'Clegg, William' _publ_section_title ; Bis(tetra-n-butylammonium) tetrakis[chloro(\m~3~-sulfido)copper(I)]tungstate(VI): a second polymorph ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1952 _journal_page_last m1954 _journal_volume 60 _journal_year 2004 _space_group_IT_number 85 _symmetry_space_group_name_Hall '-P 4a' _symmetry_space_group_name_H-M 'P 4/n :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.3652 _cell_length_b 13.3652 _cell_length_c 13.6680 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file lh6324Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mhs5 in P4/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.22 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 3 3 0 2806.34 3176.23 43.57 o -2 4 0 22396.11 25815.27 343.56 o 0 4 0 2685.12 3231.10 39.82 o 2 4 0 33345.70 31764.12 379.89 o 4 4 0 19242.79 20002.15 253.17 o -3 5 0 18952.97 17893.48 241.02 o -1 5 0 7928.88 7086.85 93.24 o 1 5 0 35588.65 33441.32 384.52 o 3 5 0 25855.98 26579.88 319.38 o 5 5 0 6209.05 6899.22 92.44 o -4 6 0 56671.90 55981.83 701.90 o -2 6 0 50719.70 48099.11 613.70 o 0 6 0 16228.27 16051.54 196.65 o 2 6 0 27778.16 28128.48 323.61 o 4 6 0 6894.12 7325.54 93.33 o 6 6 0 34.08 33.69 13.04 o -5 7 0 7090.47 7272.56 99.06 o -3 7 0 89288.34 87470.25 1239.14 o -1 7 0 17360.05 17720.57 211.63 o 1 7 0 1425.51 1493.77 29.00 o 3 7 0 8390.02 8259.76 104.57 o 5 7 0 385.87 522.98 15.75 o 7 7 0 3714.33 3749.08 54.90 o -6 8 0 17375.77 17762.92 231.22 o -4 8 0 17377.24 17873.89 231.58 o -2 8 0 6034.81 5304.57 82.37 o 0 8 0 552.13 474.35 15.03 o 2 8 0 6021.65 5921.91 78.15 o 4 8 0 15027.26 15071.55 186.56 o 6 8 0 4195.05 4280.30 60.95 o 8 8 0 17486.18 17326.91 205.71 o -7 9 0 2170.00 2197.74 44.86 o -5 9 0 4109.74 4151.22 69.39 o -3 9 0 2407.85 2497.39 42.44 o -1 9 0 1558.74 1674.88 33.07 o 1 9 0 3560.98 3617.18 55.91 o 3 9 0 42382.93 41923.79 511.96 o 5 9 0 13139.69 13168.11 166.09 o 7 9 0 3176.26 3356.03 51.82 o 9 9 0 5098.42 5402.55 77.72 o -8 10 0 1544.45 1591.11 34.41 o -6 10 0 1366.01 1278.74 31.30 o -4 10 0 1945.71 2086.32 39.21 o -2 10 0 18146.10 18166.94 241.91 o 0 10 0 1255.24 1185.89 25.78 o 2 10 0 9624.38 9100.30 118.50 o 4 10 0 46080.57 47425.37 590.44 o 6 10 0 2648.65 2680.94 45.08 o 8 10 0 112.46 126.75 18.98 o 10 10 0 1027.88 1077.38 61.88 o -9 11 0 830.42 708.11 27.03 o -7 11 0 3736.12 3899.85 65.24 o -5 11 0 2905.20 3041.21 61.84 o -3 11 0 313.39 392.17 23.65 o -1 11 0 3629.99 3620.25 58.84 o 1 11 0 7356.61 7500.43 103.93 o 3 11 0 14497.11 14476.04 195.90 o 5 11 0 1459.28 1455.52 32.26 o 7 11 0 1386.00 1386.90 31.86 o 9 11 0 5704.63 5627.98 91.83 o 11 11 0 3232.57 3132.29 66.69 o -10 12 0 454.23 420.86 46.57 o -8 12 0 2752.86 2952.34 101.23 o -6 12 0 12142.60 12441.15 227.39 o -4 12 0 2829.27 2966.93 51.65 o -2 12 0 10513.89 10539.09 141.07 o 0 12 0 7148.59 7297.92 160.14 o 2 12 0 384.56 390.74 22.67 o 4 12 0 730.08 760.18 27.18 o 6 12 0 794.12 809.01 30.28 o 8 12 0 3291.25 3214.20 59.49 o 10 12 0 8920.06 9289.15 205.38 o 12 12 0 451.25 465.81 47.92 o -11 13 0 1151.81 1217.58 78.80 o -9 13 0 223.29 165.85 42.93 o -7 13 0 5736.04 6159.85 133.63 o -5 13 0 8949.25 9520.19 234.39 o -3 13 0 1672.75 1683.31 41.52 o -1 13 0 3354.51 3347.66 57.22 o 1 13 0 1007.75 922.88 31.12 o 3 13 0 218.36 179.67 28.14 o 5 13 0 3760.46 3882.16 72.89 o 7 13 0 1510.88 1537.33 37.74 o 9 13 0 2995.34 3086.44 92.61 o 11 13 0 4985.50 4960.87 224.41 o -10 14 0 860.25 818.72 76.23 o -8 14 0 1280.90 1432.21 63.92 o -6 14 0 13005.24 13858.71 342.16 o -4 14 0 1922.67 1876.13 63.70 o -2 14 0 1028.89 992.40 36.38 o 0 14 0 2026.40 2231.80 52.53 o 2 14 0 3744.57 3874.83 82.06 o 4 14 0 4813.59 4903.64 89.98 o 6 14 0 3719.64 3914.29 72.25 o 8 14 0 1311.98 1341.84 44.58 o 10 14 0 2738.47 2623.76 163.21 o -7 15 0 1002.92 1039.25 65.81 o -5 15 0 380.77 355.23 59.16 o -3 15 0 123.01 109.95 39.44 o -1 15 0 4412.91 4376.66 99.36 o 1 15 0 8211.71 8552.34 192.41 o 3 15 0 985.09 1011.77 52.42 o 5 15 0 472.63 580.36 52.79 o 7 15 0 686.38 757.08 50.63 o -6 16 0 120.99 8.46 58.55 o -4 16 0 919.03 984.05 62.66 o -2 16 0 1350.55 1446.36 58.31 o 0 16 0 7700.66 7746.07 187.78 o 2 16 0 2644.91 2950.66 83.94 o 4 16 0 1615.75 1644.18 62.85 o 6 16 0 1476.94 1468.97 62.74 o -3 17 0 1943.93 2163.41 131.07 o -1 17 0 837.76 785.15 97.53 o 1 17 0 4199.89 4218.48 120.75 o 3 17 0 289.43 197.33 84.25 o 2 2 1 2.67 -13.90 13.90 o -1 3 1 177.75 218.85 15.49 o 1 3 1 1285.66 1128.94 24.14 o 2 3 1 4786.17 4396.70 39.15 o 3 3 1 3106.97 3048.51 29.69 o -3 4 1 12518.42 12684.96 125.59 o -2 4 1 539.88 527.93 9.05 o -1 4 1 1478.08 1534.84 17.13 o 0 4 1 741.72 690.15 8.46 o 1 4 1 17281.16 16923.64 137.66 o 2 4 1 629.94 592.21 10.53 o 3 4 1 6785.68 5961.34 53.08 o 4 4 1 27.34 8.27 8.55 o -4 5 1 31037.21 32409.06 296.30 o -3 5 1 220.06 182.42 9.56 o -2 5 1 2614.00 2197.90 23.98 o -1 5 1 1358.83 1339.71 17.09 o 0 5 1 3504.56 3112.27 29.01 o 1 5 1 1250.07 1191.09 13.46 o 2 5 1 77870.26 78205.90 625.40 o 3 5 1 420.60 431.29 9.15 o 4 5 1 5389.41 5819.64 54.32 o 5 5 1 35.85 2.60 7.17 o -5 6 1 314.05 268.10 9.76 o -4 6 1 2861.90 2751.32 44.55 o -3 6 1 79295.93 77629.98 697.12 o -2 6 1 511.00 475.63 13.54 o -1 6 1 46150.32 46919.38 404.58 o 0 6 1 67.08 61.18 9.48 o 1 6 1 12656.45 12615.77 103.51 o 2 6 1 361.67 307.89 12.04 o 3 6 1 2120.35 1959.31 21.18 o 4 6 1 8.84 -1.39 6.65 o 5 6 1 579.19 566.80 11.42 o 6 6 1 33.31 13.88 9.83 o -6 7 1 3528.90 3535.28 38.03 o -5 7 1 8.63 -13.25 13.25 o -4 7 1 43299.38 44478.78 399.63 o -3 7 1 3016.26 2999.90 52.37 o -2 7 1 52615.81 51476.77 463.56 o -1 7 1 85.75 31.06 9.31 o 0 7 1 159.09 181.65 7.15 o 1 7 1 126.97 124.49 6.96 o 2 7 1 2173.62 2012.37 20.18 o 3 7 1 540.77 499.77 11.67 o 4 7 1 1917.30 1857.79 21.24 o 5 7 1 1.85 -8.52 8.52 o 6 7 1 3544.21 3869.57 38.97 o 7 7 1 6.01 -10.61 10.61 o -7 8 1 8762.34 8990.28 87.09 o -6 8 1 239.22 258.90 16.99 o -5 8 1 8510.65 8671.37 88.91 o -4 8 1 133.05 98.52 19.11 o -3 8 1 29780.66 29889.55 275.96 o -2 8 1 4.92 -2.89 11.52 o -1 8 1 63.57 110.24 10.09 o 0 8 1 7.49 -7.82 7.82 o 1 8 1 233.65 205.95 7.55 o 2 8 1 285.29 263.55 8.97 o 3 8 1 40512.16 40985.88 347.39 o 4 8 1 178.02 120.34 12.25 o 5 8 1 4611.29 4649.00 45.58 o 6 8 1 62.09 38.48 9.42 o 7 8 1 2875.03 2871.33 32.02 o 8 8 1 53.81 29.69 13.68 o -8 9 1 14101.27 14470.38 138.22 o -7 9 1 46.12 33.29 12.32 o -6 9 1 5987.59 6058.99 60.30 o -5 9 1 56.30 12.11 9.62 o -4 9 1 1475.22 1628.09 23.80 o -3 9 1 151.02 133.67 10.60 o -2 9 1 6882.23 6887.14 66.17 o -1 9 1 4.01 -5.96 9.28 o 0 9 1 2811.30 2987.53 30.59 o 1 9 1 136.51 115.67 11.60 o 2 9 1 9644.78 9419.52 87.55 o 3 9 1 322.27 255.04 32.13 o 4 9 1 27368.63 27068.97 234.54 o 5 9 1 83.48 18.79 12.44 o 6 9 1 6046.13 6154.28 59.07 o 7 9 1 80.56 55.20 12.65 o 8 9 1 3442.20 3623.95 39.00 o 9 9 1 161.00 123.55 15.09 o -9 10 1 1021.32 1103.13 23.83 o -8 10 1 53.79 55.52 11.66 o -7 10 1 1004.57 1042.24 19.64 o -6 10 1 176.22 177.69 12.57 o -5 10 1 37.05 24.58 13.71 o -4 10 1 333.36 328.53 12.61 o -3 10 1 1350.98 1427.05 21.45 o -2 10 1 55.98 35.41 16.07 o -1 10 1 7438.47 7339.21 69.61 o 0 10 1 112.00 71.74 9.11 o 1 10 1 3081.28 3019.78 33.61 o 2 10 1 150.34 113.25 18.22 o 3 10 1 27297.43 27230.91 249.48 o 4 10 1 261.74 254.46 51.27 o 5 10 1 12995.39 13535.99 120.34 o 6 10 1 332.67 306.92 13.25 o 7 10 1 1118.62 1226.41 19.22 o 8 10 1 5.51 -5.06 12.55 o 9 10 1 945.92 984.67 20.18 o 10 10 1 1.75 -17.04 17.04 o -10 11 1 69.23 72.98 17.93 o -9 11 1 0.65 -16.93 16.93 o -8 11 1 569.07 604.25 20.09 o -7 11 1 9.27 -17.13 17.13 o -6 11 1 3386.64 3613.93 42.82 o -5 11 1 164.63 153.28 13.15 o -4 11 1 1469.97 1578.55 24.88 o -3 11 1 29.33 -12.93 12.93 o -2 11 1 9049.77 8942.10 85.38 o -1 11 1 250.94 209.80 23.58 o 0 11 1 6397.46 6443.24 63.19 o 1 11 1 274.40 237.31 13.37 o 2 11 1 6408.97 6556.83 62.43 o 3 11 1 79.52 20.84 21.01 o 4 11 1 14464.11 14612.28 131.61 o 5 11 1 23.03 -14.66 14.66 o 6 11 1 510.46 459.47 14.07 o 7 11 1 42.76 30.32 11.24 o 8 11 1 104.61 78.97 14.79 o 9 11 1 9.22 10.84 17.07 o 10 11 1 7161.85 7312.86 92.69 o 11 11 1 1.16 -5.53 27.00 o -11 12 1 949.26 889.09 39.60 o -10 12 1 0.29 -26.66 26.66 o -9 12 1 57.09 43.75 22.82 o -8 12 1 233.17 192.87 31.82 o -7 12 1 7956.07 8360.60 102.60 o -6 12 1 82.22 22.94 20.31 o -5 12 1 8026.23 8321.93 83.24 o -4 12 1 27.61 -16.07 16.07 o -3 12 1 1027.95 1024.47 21.52 o -2 12 1 293.20 287.02 16.88 o -1 12 1 10666.50 11076.88 105.56 o 0 12 1 1.60 -13.00 16.03 o 1 12 1 1363.63 1339.38 21.28 o 2 12 1 31.29 20.67 13.78 o 3 12 1 43.40 -10.31 13.61 o 4 12 1 8.84 7.19 12.77 o 5 12 1 1810.54 1813.72 25.62 o 6 12 1 2.90 -12.98 12.98 o 7 12 1 1138.13 1097.52 22.21 o 8 12 1 38.97 28.06 17.78 o 9 12 1 5944.50 6164.30 77.05 o 10 12 1 204.64 210.25 34.08 o 11 12 1 4749.49 4817.73 88.71 o 12 12 1 7.94 28.33 42.22 o -11 13 1 87.08 44.57 35.96 o -10 13 1 1103.36 1087.44 35.79 o -9 13 1 4.25 -17.77 27.67 o -8 13 1 852.16 850.04 34.21 o -7 13 1 21.05 53.41 27.08 o -6 13 1 9319.67 10042.46 181.41 o -5 13 1 384.47 382.37 25.44 o -4 13 1 7256.39 7506.17 87.23 o -3 13 1 17.08 -18.32 18.32 o -2 13 1 1736.84 1680.31 28.98 o -1 13 1 6.33 -11.35 17.60 o 0 13 1 1012.61 1057.28 22.43 o 1 13 1 8.05 -14.43 14.43 o 2 13 1 29.37 46.69 15.28 o 3 13 1 31.75 1.57 14.60 o 4 13 1 2660.59 2577.66 38.48 o 5 13 1 29.11 73.62 22.71 o 6 13 1 2338.74 2493.72 36.86 o 7 13 1 138.21 69.08 18.21 o 8 13 1 2106.80 2058.11 34.70 o 9 13 1 51.98 -6.39 21.39 o 10 13 1 4824.70 4870.14 134.12 o 11 13 1 51.59 110.05 43.96 o -10 14 1 22.52 7.53 37.71 o -9 14 1 1061.86 1182.78 55.35 o -8 14 1 19.13 42.76 33.11 o -7 14 1 6239.84 6475.72 139.82 o -6 14 1 9.49 57.78 33.67 o -5 14 1 6075.81 6387.34 108.86 o -4 14 1 38.90 44.06 29.40 o -3 14 1 17.41 -1.45 22.89 o -2 14 1 5.13 16.01 18.13 o -1 14 1 241.43 231.18 22.78 o 0 14 1 14.90 -11.23 19.61 o 1 14 1 2091.99 2196.47 41.53 o 2 14 1 161.89 146.97 22.07 o 3 14 1 1613.63 1620.15 32.54 o 4 14 1 163.06 93.61 27.26 o 5 14 1 4391.05 4428.67 59.48 o 6 14 1 114.82 54.15 21.09 o 7 14 1 483.37 484.44 24.99 o 8 14 1 11.25 14.73 24.20 o 9 14 1 2050.51 1963.00 48.64 o 10 14 1 27.15 -3.06 34.06 o -8 15 1 357.81 345.24 65.56 o -7 15 1 42.79 9.82 36.56 o -6 15 1 1629.05 1720.17 46.44 o -5 15 1 31.48 66.54 30.17 o -4 15 1 55.43 -2.22 31.34 o -3 15 1 4.83 22.79 26.90 o -2 15 1 56.22 34.06 24.59 o -1 15 1 105.37 1.91 33.08 o 0 15 1 9089.26 9308.58 112.36 o 1 15 1 49.11 -24.22 24.78 o 2 15 1 3551.59 3565.43 73.75 o 3 15 1 16.22 -15.13 22.32 o 4 15 1 527.94 529.76 23.87 o 5 15 1 69.88 26.28 27.94 o 6 15 1 3024.36 3098.48 56.74 o 7 15 1 22.21 -24.49 26.65 o 8 15 1 396.30 321.56 27.49 o -6 16 1 1.37 -50.75 50.75 o -5 16 1 802.88 937.68 46.27 o -4 16 1 11.35 39.16 36.25 o -3 16 1 1176.59 1181.36 44.75 o -2 16 1 12.16 -17.10 32.84 o -1 16 1 2409.63 2328.95 59.52 o 0 16 1 77.61 88.31 36.92 o 1 16 1 5062.83 5417.54 87.22 o 2 16 1 116.61 48.29 30.80 o 3 16 1 1411.13 1374.58 40.89 o 4 16 1 21.31 -7.11 30.68 o 5 16 1 1262.75 1167.38 39.64 o 6 16 1 17.14 35.74 31.94 o -3 17 1 0.57 -38.85 38.85 o -2 17 1 628.85 659.02 60.28 o -1 17 1 67.14 31.17 42.61 o 0 17 1 3544.94 3529.35 72.52 o 1 17 1 18.83 24.84 36.09 o 2 17 1 2332.67 2385.54 58.36 o 3 17 1 0.83 -0.98 45.61 o -1 2 2 534.03 435.72 34.07 o 2 2 2 166.52 219.99 8.74 o -2 3 2 1524.59 1435.30 15.14 o -1 3 2 1667.11 2122.45 21.00 o 0 3 2 6.70 5.12 5.46 o 1 3 2 36537.26 38455.26 363.57 o 2 3 2 2001.34 1817.55 17.30 o 3 3 2 97.18 200.64 7.22 o -3 4 2 3688.46 3559.82 34.01 o -2 4 2 665.04 661.21 9.69 o -1 4 2 11.13 -2.32 4.88 o 0 4 2 1585.70 1376.23 14.17 o 1 4 2 87.67 117.61 5.81 o 2 4 2 50129.16 48380.47 393.90 o 3 4 2 1638.12 1441.29 15.46 o 4 4 2 16430.99 16784.02 146.79 o -4 5 2 134.85 166.93 10.24 o -3 5 2 33088.15 32969.73 301.51 o -2 5 2 1884.61 1858.64 20.52 o -1 5 2 12069.80 12161.34 106.56 o 0 5 2 25.89 2.50 4.69 o 1 5 2 46789.77 45992.05 382.13 o 2 5 2 871.51 810.27 18.73 o 3 5 2 31351.52 31737.93 263.30 o 4 5 2 268.35 217.33 8.10 o 5 5 2 1071.96 1204.92 16.02 o -5 6 2 190.26 197.75 9.79 o -4 6 2 30003.04 30505.97 280.40 o -3 6 2 575.83 574.68 19.17 o -2 6 2 27766.86 26766.04 235.88 o -1 6 2 871.68 841.71 14.91 o 0 6 2 14654.78 14777.72 124.24 o 1 6 2 454.28 415.01 10.07 o 2 6 2 27833.16 27820.09 224.53 o 3 6 2 251.52 230.51 8.73 o 4 6 2 2390.50 2534.27 25.27 o 5 6 2 149.15 146.55 8.32 o 6 6 2 166.55 211.83 8.76 o -6 7 2 311.59 296.57 9.90 o -5 7 2 4503.92 4463.79 46.97 o -4 7 2 97.57 89.72 19.73 o -3 7 2 91561.05 92528.91 831.45 o -2 7 2 2243.68 2078.52 29.44 o -1 7 2 5818.59 5701.66 53.44 o 0 7 2 607.74 604.27 9.99 o 1 7 2 2016.38 2187.03 21.95 o 2 7 2 602.45 558.33 10.00 o 3 7 2 11697.42 11823.19 99.69 o 4 7 2 332.31 289.46 10.77 o 5 7 2 635.90 766.79 12.72 o 6 7 2 224.45 227.75 8.83 o 7 7 2 5489.83 5494.71 51.51 o -7 8 2 370.22 348.96 13.56 o -6 8 2 10343.96 10725.42 104.56 o -5 8 2 467.12 452.97 12.80 o -4 8 2 4529.75 4474.89 46.77 o -3 8 2 176.15 159.54 14.27 o -2 8 2 7496.02 7190.39 66.85 o -1 8 2 960.59 876.27 14.80 o 0 8 2 455.08 444.84 9.31 o 1 8 2 33.65 15.24 6.94 o 2 8 2 7291.18 7418.55 63.96 o 3 8 2 774.21 712.61 15.63 o 4 8 2 14953.19 14960.39 126.34 o 5 8 2 323.98 315.29 10.46 o 6 8 2 2957.79 2963.07 31.14 o 7 8 2 300.53 236.53 13.74 o 8 8 2 7138.35 7267.29 79.86 o -8 9 2 295.32 298.09 18.71 o -7 9 2 13225.49 13304.30 161.23 o -6 9 2 115.00 115.53 13.86 o -5 9 2 1556.69 1678.37 23.65 o -4 9 2 308.14 256.05 11.27 o -3 9 2 3492.62 3535.16 38.76 o -2 9 2 276.41 268.43 11.05 o -1 9 2 1876.29 1903.22 23.08 o 0 9 2 80.41 73.41 8.68 o 1 9 2 2314.58 2467.39 26.00 o 2 9 2 345.30 301.35 10.36 o 3 9 2 25032.14 24638.47 207.50 o 4 9 2 1226.43 1158.19 19.22 o 5 9 2 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