#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221932.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_2221932_Fobs loop_ _publ_author_name 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Dipyridinium tribromidochloridobis(4-chlorophenyl)stannate(IV) ; _journal_coeditor_code BT2945 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m630 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.230 _cell_angle_gamma 90.000 _cell_length_a 11.5130 _cell_length_b 11.7139 _cell_length_c 18.7748 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file bt2945Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 541.89 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 2 0 0 17473.08 17839.59 291.01 o 4 0 0 25785.23 25803.56 432.13 o 6 0 0 65311.21 64922.96 1063.19 o 8 0 0 17048.66 16831.97 318.15 o 10 0 0 1862.15 2208.13 105.56 o 12 0 0 4162.75 4069.09 154.99 o 14 0 0 1030.26 1113.61 119.06 o 1 1 0 55873.95 57420.75 506.45 o 3 1 0 3086.91 4132.50 66.19 o 5 1 0 73075.29 72713.43 836.34 o 7 1 0 115.47 343.81 59.08 o 9 1 0 4854.11 4822.04 99.09 o 11 1 0 24064.43 23341.02 316.55 o 13 1 0 1792.76 1670.40 136.62 o 0 2 0 29080.41 29141.76 424.75 o 2 2 0 1346.78 1058.81 17.73 o 4 2 0 10981.68 10315.16 93.94 o 6 2 0 45461.58 45879.24 540.37 o 8 2 0 10348.94 10156.85 131.49 o 10 2 0 118715.62 114474.52 1328.09 o 12 2 0 7305.22 6863.70 141.87 o 14 2 0 2506.89 2721.90 107.14 o 1 3 0 25769.59 24445.91 311.30 o 3 3 0 21040.79 23096.03 199.90 o 5 3 0 75448.09 73877.30 651.95 o 7 3 0 17617.92 17642.04 231.78 o 9 3 0 12983.09 12798.19 163.64 o 11 3 0 36263.84 35256.12 451.32 o 13 3 0 10.00 82.38 63.44 o 0 4 0 293648.75 262737.03 3707.44 o 2 4 0 15459.60 15421.43 177.00 o 4 4 0 26048.74 26086.68 228.08 o 6 4 0 34044.14 33104.23 303.95 o 8 4 0 5409.19 5469.29 90.07 o 10 4 0 17777.44 17543.99 249.48 o 12 4 0 1843.23 2004.94 144.12 o 14 4 0 605.63 696.82 90.11 o 1 5 0 88775.33 86928.78 955.68 o 3 5 0 14136.90 13455.18 146.64 o 5 5 0 59262.37 60184.57 510.32 o 7 5 0 3629.54 3722.65 88.58 o 9 5 0 59.19 73.23 35.37 o 11 5 0 2711.92 2745.28 95.57 o 13 5 0 2830.37 2879.62 140.73 o 0 6 0 73149.62 72872.15 1046.98 o 2 6 0 1222.76 1178.92 35.57 o 4 6 0 25327.81 25422.21 264.55 o 6 6 0 21342.29 21069.52 224.70 o 8 6 0 836.78 880.48 43.25 o 10 6 0 28284.70 27956.15 304.07 o 12 6 0 3027.59 2960.13 114.48 o 1 7 0 2206.68 2019.47 71.33 o 3 7 0 18565.68 18780.99 190.54 o 5 7 0 62697.91 62828.59 624.85 o 7 7 0 19106.67 18940.08 236.01 o 9 7 0 9679.32 9402.83 159.76 o 11 7 0 32182.36 32799.61 443.41 o 13 7 0 1024.94 979.86 192.02 o 0 8 0 18005.21 17355.76 428.01 o 2 8 0 394.75 434.42 28.10 o 4 8 0 16053.21 15621.19 167.90 o 6 8 0 25525.54 25598.07 273.69 o 8 8 0 971.94 979.26 53.66 o 10 8 0 37420.77 36533.07 475.57 o 12 8 0 3854.77 3984.20 258.74 o 1 9 0 30343.38 30045.93 297.09 o 3 9 0 13391.83 13057.60 137.43 o 5 9 0 19907.12 19331.29 191.00 o 7 9 0 1087.60 1151.82 55.39 o 9 9 0 514.94 655.42 88.89 o 11 9 0 363.71 342.63 106.43 o 0 10 0 109491.84 109213.97 1916.16 o 2 10 0 12964.51 12798.92 138.31 o 4 10 0 12286.19 12303.03 136.12 o 6 10 0 13239.94 13439.59 206.75 o 8 10 0 1874.45 1977.34 84.29 o 10 10 0 1811.98 1706.98 117.22 o 1 11 0 1492.56 1464.77 48.72 o 3 11 0 1840.11 1881.66 58.03 o 5 11 0 23049.26 23599.43 302.17 o 7 11 0 2969.52 3351.74 196.48 o 9 11 0 4070.26 4135.40 304.57 o 0 12 0 5004.59 5353.38 168.03 o 2 12 0 1018.61 956.45 62.51 o 4 12 0 3242.39 3298.80 101.62 o 6 12 0 16895.69 16934.96 393.04 o 8 12 0 4890.36 5077.64 157.90 o 1 13 0 7398.13 7423.27 208.66 o 3 13 0 130.28 230.20 63.71 o 5 13 0 11951.49 11703.40 320.80 o 7 13 0 1166.20 1170.38 114.50 o 0 14 0 46358.73 48604.36 1220.33 o 2 14 0 5273.73 5417.33 396.17 o 4 14 0 5823.54 6197.52 204.15 o 1 15 0 8807.74 8976.43 249.40 o -13 1 1 8001.53 7782.16 196.86 o -11 1 1 1067.76 1201.39 65.56 o -9 1 1 9026.11 8920.21 144.43 o -7 1 1 17182.65 17577.68 200.58 o -5 1 1 12346.29 12638.54 145.03 o -3 1 1 52498.04 53549.95 501.99 o -1 1 1 1493.39 1496.16 21.63 o 1 1 1 4266.17 4885.52 51.54 o 3 1 1 26649.44 28703.13 280.43 o 5 1 1 17969.71 18690.50 205.48 o 7 1 1 16304.61 16780.58 192.60 o 9 1 1 2096.37 2027.13 67.33 o 11 1 1 1497.23 1631.48 70.16 o 13 1 1 5106.25 4787.64 149.88 o -14 2 1 4013.95 3850.91 126.69 o -12 2 1 1019.87 1058.10 88.76 o -10 2 1 487.29 679.39 54.07 o -8 2 1 447.40 472.73 30.81 o -6 2 1 10936.99 10938.45 132.62 o -4 2 1 8395.71 8722.86 94.61 o -2 2 1 40389.80 40903.87 392.54 o 0 2 1 3044.18 3286.69 37.69 o 2 2 1 10590.91 11297.11 110.32 o 4 2 1 18138.00 18812.07 173.68 o 6 2 1 6312.88 6947.93 90.56 o 8 2 1 9.58 110.25 33.11 o 10 2 1 174.72 310.53 46.66 o 12 2 1 3809.92 3693.18 105.58 o 14 2 1 659.22 696.95 79.22 o -13 3 1 1025.53 1055.68 97.76 o -11 3 1 914.88 1120.97 73.54 o -9 3 1 8595.64 8539.20 121.80 o -7 3 1 1798.78 1680.71 50.97 o -5 3 1 6629.24 7021.20 75.64 o -3 3 1 83553.35 84248.34 802.05 o -1 3 1 18330.06 18393.02 172.75 o 1 3 1 27739.85 29227.23 540.57 o 3 3 1 5903.81 6397.34 77.97 o 5 3 1 29613.63 30202.83 275.63 o 7 3 1 3426.96 3564.32 75.42 o 9 3 1 1775.99 1925.64 67.67 o 11 3 1 47.19 147.65 48.11 o 13 3 1 2192.73 2336.34 94.02 o -14 4 1 1117.03 1202.90 87.68 o -12 4 1 26.70 -21.92 74.36 o -10 4 1 496.18 478.50 52.49 o -8 4 1 4713.07 4670.66 81.91 o -6 4 1 7736.44 7690.75 91.25 o -4 4 1 34395.57 37017.18 316.85 o -2 4 1 1394.21 1449.47 33.09 o 0 4 1 656.15 850.51 28.68 o 2 4 1 23327.64 24302.36 246.86 o 4 4 1 22080.53 22292.29 228.71 o 6 4 1 426.65 479.07 25.04 o 8 4 1 266.26 398.58 41.98 o 10 4 1 250.34 185.54 47.10 o 12 4 1 10509.28 10069.74 179.21 o 14 4 1 736.91 840.00 83.42 o -13 5 1 948.38 876.58 78.22 o -11 5 1 156.93 173.58 55.08 o -9 5 1 320.61 385.80 76.61 o -7 5 1 5531.25 5662.75 92.02 o -5 5 1 434.31 499.57 28.17 o -3 5 1 144.97 294.62 19.89 o -1 5 1 2394.90 2426.99 42.83 o 1 5 1 5726.52 5448.18 72.16 o 3 5 1 34.94 77.29 23.38 o 5 5 1 1656.51 1861.00 48.64 o 7 5 1 8939.30 8713.86 116.28 o 9 5 1 2660.34 2878.25 97.95 o 11 5 1 989.27 992.42 66.32 o 13 5 1 2.42 -1.42 62.82 o -12 6 1 508.59 561.18 63.83 o -10 6 1 9.23 122.09 45.98 o -8 6 1 2465.77 2469.84 62.94 o -6 6 1 44612.38 44369.29 411.63 o -4 6 1 1633.62 1616.92 37.55 o -2 6 1 293.78 403.41 21.81 o 0 6 1 5249.86 5275.33 90.36 o 2 6 1 35515.83 34547.23 396.87 o 4 6 1 15895.91 15982.03 193.06 o 6 6 1 6220.42 6296.60 86.33 o 8 6 1 1951.24 2022.16 76.58 o 10 6 1 3318.00 3278.29 78.01 o 12 6 1 6440.38 6494.19 133.43 o -13 7 1 1227.78 1369.53 92.16 o -11 7 1 2067.30 2197.62 81.72 o -9 7 1 283.65 356.37 51.07 o -7 7 1 1117.61 1165.17 44.08 o -5 7 1 1625.53 1595.40 50.60 o -3 7 1 1729.56 1672.82 38.18 o -1 7 1 2294.18 2358.08 50.74 o 1 7 1 73.09 46.86 21.49 o 3 7 1 4019.16 4076.56 80.66 o 5 7 1 11.33 99.43 39.28 o 7 7 1 2902.75 3027.97 86.00 o 9 7 1 245.47 310.50 55.93 o 11 7 1 23.29 201.49 61.69 o 13 7 1 57.33 137.85 102.85 o -12 8 1 302.19 325.89 99.36 o -10 8 1 36.74 212.28 56.79 o -8 8 1 5380.41 5514.51 105.72 o -6 8 1 9650.51 9658.97 125.31 o -4 8 1 16310.34 16284.76 160.45 o -2 8 1 72.36 118.79 32.73 o 0 8 1 2305.20 2361.15 57.29 o 2 8 1 4900.82 4799.02 71.99 o 4 8 1 38927.62 38457.32 400.76 o 6 8 1 545.26 576.54 39.02 o 8 8 1 352.53 349.45 48.66 o 10 8 1 259.92 239.15 69.43 o 12 8 1 8778.12 9067.56 268.12 o -11 9 1 3159.90 3142.31 167.00 o -9 9 1 3223.60 3095.32 100.29 o -7 9 1 1443.43 1425.07 66.18 o -5 9 1 1739.11 1685.37 50.40 o -3 9 1 10669.78 10679.89 117.06 o -1 9 1 1045.82 1108.56 35.48 o 1 9 1 2.02 34.60 36.17 o 3 9 1 4745.37 4811.44 84.33 o 5 9 1 4597.88 4647.26 84.20 o 7 9 1 70.66 178.04 58.39 o 9 9 1 1565.07 1537.31 77.35 o 11 9 1 1373.42 1375.77 132.77 o -10 10 1 32.74 -96.88 143.15 o -8 10 1 414.29 303.38 68.30 o -6 10 1 16674.34 16704.25 279.27 o -4 10 1 168.11 219.33 37.16 o -2 10 1 3070.58 3118.63 75.02 o 0 10 1 1651.74 1757.44 77.50 o 2 10 1 19091.29 18703.03 187.35 o 4 10 1 867.99 943.47 55.63 o 6 10 1 2201.36 2122.25 76.78 o 8 10 1 1886.11 1899.45 84.83 o 10 10 1 1343.77 1387.97 97.13 o -9 11 1 81.91 89.38 79.69 o -7 11 1 7714.03 7747.97 308.51 o -5 11 1 3977.05 4138.00 93.27 o -3 11 1 2793.93 2584.58 87.92 o -1 11 1 3787.88 3893.78 86.90 o 1 11 1 12515.67 12661.18 178.48 o 3 11 1 3758.91 3636.90 82.10 o 5 11 1 2101.86 2201.23 64.32 o 7 11 1 11287.37 11605.40 293.53 o 9 11 1 4271.10 4087.47 348.80 o -8 12 1 1107.17 1095.39 99.18 o -6 12 1 139.16 49.95 69.34 o -4 12 1 2855.11 2666.58 81.78 o -2 12 1 79.53 129.34 46.13 o 0 12 1 232.15 320.81 54.26 o 2 12 1 382.68 415.33 49.75 o 4 12 1 4623.98 4501.22 107.11 o 6 12 1 1497.74 1676.47 117.07 o 8 12 1 55.15 57.34 105.33 o -7 13 1 1169.12 1215.96 117.32 o -5 13 1 3093.47 3373.89 155.93 o -3 13 1 13139.59 13240.27 210.74 o -1 13 1 6645.57 6638.13 207.74 o 1 13 1 1296.44 1467.58 76.08 o 3 13 1 3617.99 3543.61 114.61 o 5 13 1 12224.43 13038.10 303.90 o 7 13 1 185.14 153.64 94.57 o -4 14 1 2037.92 2008.55 145.95 o -2 14 1 96.90 75.31 91.91 o 0 14 1 2246.47 2424.36 134.68 o 2 14 1 696.18 698.84 129.57 o 4 14 1 2150.61 1964.11 99.95 o -1 15 1 929.51 809.05 113.64 o 1 15 1 4092.39 4408.67 190.33 o -14 0 2 8989.45 8816.13 253.36 o -12 0 2 6955.34 6964.22 233.57 o -10 0 2 19468.57 19156.21 373.94 o -8 0 2 447.83 442.79 54.33 o -6 0 2 6372.49 6690.00 108.92 o -4 0 2 206461.92 198147.41 2263.88 o -2 0 2 79924.94 80721.14 928.15 o 0 0 2 139556.70 103989.52 2627.09 o 2 0 2 87474.17 84456.94 1579.01 o 4 0 2 5425.06 6370.97 125.03 o 6 0 2 7505.00 8019.87 165.31 o 8 0 2 6563.46 6763.20 159.95 o 10 0 2 3303.64 3221.46 124.65 o 12 0 2 2548.87 2582.78 135.19 o 14 0 2 554.06 642.80 108.14 o -13 1 2 110.14 212.17 62.36 o -11 1 2 1016.03 1044.45 64.54 o -9 1 2 21802.35 21622.75 286.29 o -7 1 2 3600.76 4001.66 66.52 o -5 1 2 72968.99 72996.15 685.90 o -3 1 2 81842.69 82223.89 714.16 o -1 1 2 53814.44 51042.39 1646.33 o 1 1 2 68256.58 71776.34 647.61 o 3 1 2 630.93 1091.30 23.38 o 5 1 2 44387.61 44577.58 466.37 o 7 1 2 36114.47 36525.79 392.12 o 9 1 2 332.79 429.47 43.05 o 11 1 2 29931.93 29543.03 385.03 o 13 1 2 15.82 73.67 60.65 o -14 2 2 14621.08 14320.52 242.10 o -12 2 2 11696.23 11589.06 195.17 o -10 2 2 73939.70 71836.91 853.69 o -8 2 2 8858.09 8775.24 118.67 o -6 2 2 6112.43 5753.88 81.34 o -4 2 2 45804.28 46170.14 530.74 o -2 2 2 40082.22 43119.72 498.40 o 0 2 2 70100.26 67814.73 623.67 o 2 2 2 6245.53 6074.28 62.17 o 4 2 2 133.68 315.51 16.39 o 6 2 2 175478.22 170300.11 1609.09 o 8 2 2 14062.78 13839.94 192.16 o 10 2 2 11775.47 11417.38 177.78 o 12 2 2 24803.27 24500.45 336.50 o 14 2 2 1138.11 1069.58 83.21 o -13 3 2 3175.36 3015.66 108.95 o -11 3 2 15777.18 15447.78 232.44 o -9 3 2 47567.40 45811.65 494.28 o -7 3 2 2284.52 2420.72 86.04 o -5 3 2 27783.42 27427.24 249.15 o -3 3 2 19076.98 18561.63 187.09 o -1 3 2 46402.30 49727.70 603.37 o 1 3 2 63257.71 62004.30 1369.06 o 3 3 2 97.03 193.11 30.91 o 5 3 2 64092.77 63401.31 561.81 o 7 3 2 69800.08 69639.59 673.41 o 9 3 2 19309.42 19127.63 258.06 o 11 3 2 24035.91 23349.50 317.47 o 13 3 2 181.57 281.80 70.62 o -14 4 2 6207.15 6293.57 194.63 o -12 4 2 5309.45 4858.79 124.01 o -10 4 2 20155.16 19189.19 269.10 o -8 4 2 4088.55 4024.62 79.26 o -6 4 2 333.96 342.31 32.36 o -4 4 2 141260.33 137815.77 1301.83 o -2 4 2 15983.05 15183.56 160.56 o 0 4 2 83290.28 82901.02 901.31 o 2 4 2 60604.25 61014.95 743.58 o 4 4 2 2689.56 2769.42 45.17 o 6 4 2 20923.68 20806.30 189.01 o 8 4 2 1100.89 1298.65 52.54 o 10 4 2 3678.52 3594.29 95.57 o 12 4 2 9368.10 9475.57 173.08 o 14 4 2 126.99 106.16 76.04 o -13 5 2 542.09 555.00 72.95 o -11 5 2 35.24 138.14 56.86 o -9 5 2 3256.29 3309.26 101.03 o -7 5 2 113.08 224.21 30.13 o -5 5 2 168170.73 168886.42 1492.68 o -3 5 2 38174.19 37803.46 414.70 o -1 5 2 69560.30 69674.82 686.50 o 1 5 2 148807.59 141964.06 1534.27 o 3 5 2 13360.02 14469.68 196.77 o 5 5 2 5264.90 4846.15 64.00 o 7 5 2 9569.31 9408.19 118.62 o 9 5 2 28208.35 28427.13 335.05 o 11 5 2 15136.57 15180.74 211.03 o 13 5 2 2940.33 3128.60 104.44 o -12 6 2 176.06 298.95 65.59 o -10 6 2 26010.08 25882.25 361.58 o -8 6 2 907.41 977.20 40.16 o -6 6 2 10894.47 10989.50 120.84 o -4 6 2 27808.08 26443.87 362.38 o -2 6 2 1807.92 2003.70 42.65 o 0 6 2 51344.23 50603.37 512.61 o 2 6 2 28257.36 28704.36 379.75 o 4 6 2 2478.06 2704.76 73.02 o 6 6 2 73391.96 72136.32 709.98 o 8 6 2 11.09 49.33 37.19 o 10 6 2 10758.27 10542.12 250.68 o 12 6 2 16270.63 15781.05 371.25 o -13 7 2 4010.67 4116.31 117.53 o -11 7 2 15655.61 15551.11 221.43 o -9 7 2 38648.07 38538.06 439.77 o -7 7 2 43.15 103.76 38.16 o -5 7 2 14513.93 14614.75 166.10 o -3 7 2 98.25 124.21 24.03 o -1 7 2 19079.99 19456.23 210.32 o 1 7 2 18967.09 18928.47 231.79 o 3 7 2 1394.16 1109.31 38.15 o 5 7 2 51228.77 50358.41 557.70 o 7 7 2 49368.16 49606.74 629.16 o 9 7 2 13398.43 13607.24 193.16 o 11 7 2 26843.89 26429.13 542.03 o 13 7 2 102.08 30.17 106.20 o -12 8 2 475.76 577.32 86.89 o -10 8 2 30079.01 29752.81 398.82 o -8 8 2 6370.56 6411.90 112.57 o -6 8 2 3276.08 3050.18 71.29 o -4 8 2 29466.88 28871.45 282.72 o -2 8 2 3261.95 3693.20 65.02 o 0 8 2 22483.24 22440.70 273.35 o 2 8 2 14436.43 14417.11 188.77 o 4 8 2 1230.35 1235.23 42.94 o 6 8 2 48603.49 48303.14 490.34 o 8 8 2 789.43 984.69 76.69 o 10 8 2 3903.81 3757.55 127.09 o 12 8 2 13331.46 13801.47 347.57 o -11 9 2 21.23 64.72 120.91 o -9 9 2 1748.20 1646.94 76.24 o -7 9 2 204.28 191.22 42.79 o -5 9 2 61017.83 59414.22 556.65 o -3 9 2 17827.26 17550.07 185.13 o -1 9 2 17529.10 17399.71 236.53 o 1 9 2 85301.62 83600.49 930.92 o 3 9 2 456.92 494.07 43.21 o 5 9 2 5632.60 5288.30 90.41 o 7 9 2 6915.75 6756.17 221.44 o 9 9 2 5410.48 5406.29 132.03 o 11 9 2 9184.46 9089.74 269.17 o -10 10 2 7614.61 7676.05 216.31 o -8 10 2 799.10 752.17 64.76 o -6 10 2 3828.05 3929.14 127.22 o -4 10 2 52525.73 51788.23 571.26 o -2 10 2 3953.39 4032.70 70.26 o 0 10 2 43507.96 43365.58 581.89 o 2 10 2 21167.96 20798.82 239.65 o 4 10 2 53.90 124.73 35.95 o 6 10 2 4335.37 4482.02 175.72 o 8 10 2 1450.78 1536.99 82.48 o 10 10 2 314.56 367.81 70.83 o -9 11 2 17271.80 17817.12 322.00 o -7 11 2 18.09 -51.67 63.55 o -5 11 2 5714.59 5727.16 120.43 o -3 11 2 5968.65 5909.52 124.58 o -1 11 2 81.66 87.16 40.53 o 1 11 2 8777.83 8830.68 141.61 o 3 11 2 1368.09 1285.12 58.49 o 5 11 2 17797.59 17735.69 216.45 o 7 11 2 12401.94 12314.50 194.97 o 9 11 2 3683.61 3768.08 166.65 o -8 12 2 3523.91 3482.01 138.80 o -6 12 2 3134.00 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