#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/37/2223754.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_2223754_Fobs loop_ _publ_author_name 'Wen, Liyuan' 'Yin, Handong' 'Wang, Chuanhua' _publ_section_title ; Bis(5-amino-2-chlorobenzoato-\kO)triphenylantimony(V) ; _journal_coeditor_code GK2233 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1443 _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 106.161 _cell_angle_gamma 90.000 _cell_length_a 30.6833 _cell_length_b 9.0128 _cell_length_c 23.0960 _exptl_crystal_F_000 2784.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file gk2233Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090305b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 549.09 _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 3605.05 3144.45 136.62 o 4 0 0 301503.22 324445.16 4247.77 o 6 0 0 32075.87 31709.60 329.34 o 8 0 0 38731.47 39276.13 557.77 o 10 0 0 205.05 129.06 86.32 o 12 0 0 38282.31 38614.86 623.51 o 14 0 0 34939.27 35883.80 636.08 o 16 0 0 81901.23 84195.09 1161.42 o 18 0 0 70767.54 71873.11 1087.66 o 20 0 0 19806.48 19616.74 695.26 o 22 0 0 41214.44 40777.03 1095.69 o 24 0 0 67.30 -157.86 203.71 o 26 0 0 3539.29 3207.76 434.68 o 28 0 0 43.64 -360.37 240.24 o 30 0 0 9762.40 11287.90 1005.32 o 32 0 0 59.74 234.62 515.64 o 34 0 0 2294.32 1970.07 745.71 o 1 1 0 1620.22 1544.59 67.43 o 3 1 0 8.63 -7.67 29.89 o 5 1 0 5029.15 5366.00 118.17 o 7 1 0 1283.50 1397.36 121.63 o 9 1 0 2317.17 2378.15 163.14 o 11 1 0 154.80 73.18 55.74 o 13 1 0 13.67 -65.75 67.20 o 15 1 0 11700.29 11799.58 210.86 o 17 1 0 3233.96 3136.99 131.84 o 19 1 0 949.77 831.24 140.25 o 21 1 0 4616.65 5122.49 666.27 o 23 1 0 3112.17 3119.81 374.75 o 25 1 0 7.01 -218.30 145.53 o 27 1 0 1792.64 1676.71 334.50 o 29 1 0 319.78 -172.52 228.85 o 31 1 0 701.05 1138.98 355.27 o 33 1 0 1297.45 1722.05 497.88 o 0 2 0 10884.61 12261.42 446.52 o 2 2 0 3885.95 3330.13 111.31 o 4 2 0 157689.16 163540.58 1477.89 o 6 2 0 13162.08 13397.59 239.44 o 8 2 0 95668.99 98706.02 741.89 o 10 2 0 32694.15 32547.10 595.00 o 12 2 0 54126.88 54562.57 665.59 o 14 2 0 21488.19 21030.23 408.19 o 16 2 0 5476.90 5210.88 145.89 o 18 2 0 23221.55 23227.64 546.53 o 20 2 0 9579.77 9108.07 249.33 o 22 2 0 10526.72 9491.79 298.25 o 24 2 0 2942.64 3382.59 576.03 o 26 2 0 28103.76 27521.09 810.74 o 28 2 0 293.10 -207.64 213.80 o 30 2 0 5440.64 6151.35 1406.75 o 32 2 0 224.67 60.72 273.68 o 34 2 0 3327.78 3264.26 482.61 o 1 3 0 31037.10 33489.34 519.55 o 3 3 0 952.97 1059.98 101.69 o 5 3 0 8.25 -22.13 54.96 o 7 3 0 1388.68 1364.68 135.04 o 9 3 0 3371.88 3807.08 164.99 o 11 3 0 4305.50 3942.00 269.04 o 13 3 0 371.08 84.07 84.73 o 15 3 0 9.11 -66.19 67.21 o 17 3 0 198.55 110.32 139.46 o 19 3 0 4239.46 4888.97 488.85 o 21 3 0 2518.98 2583.24 333.11 o 23 3 0 175.27 49.91 142.22 o 25 3 0 0.82 92.35 209.03 o 27 3 0 82.15 -171.73 225.17 o 29 3 0 117.74 120.46 252.16 o 31 3 0 337.51 240.29 279.70 o 33 3 0 93.61 152.12 310.21 o 0 4 0 62648.71 62890.88 1330.96 o 2 4 0 195.28 115.39 85.40 o 4 4 0 41102.55 43117.13 974.10 o 6 4 0 837.27 945.42 126.18 o 8 4 0 46507.14 47102.81 632.27 o 10 4 0 7221.53 6082.18 228.68 o 12 4 0 9101.07 8379.67 364.26 o 14 4 0 19403.32 18960.92 641.60 o 16 4 0 4790.37 4705.44 318.74 o 18 4 0 27136.89 27275.23 597.65 o 20 4 0 4041.54 4805.53 601.31 o 22 4 0 20769.69 20284.46 879.67 o 24 4 0 1351.08 1145.26 207.97 o 26 4 0 11694.25 10697.18 538.31 o 28 4 0 582.31 557.31 285.23 o 30 4 0 4666.67 4977.32 672.18 o 32 4 0 66.55 -81.39 347.54 o 1 5 0 283.24 159.11 100.14 o 3 5 0 3.30 -75.54 83.00 o 5 5 0 10932.33 10350.21 256.54 o 7 5 0 4237.00 4270.31 257.46 o 9 5 0 117.86 17.81 98.32 o 11 5 0 939.27 689.57 139.35 o 13 5 0 3.88 -138.94 104.14 o 15 5 0 403.11 -6.67 137.19 o 17 5 0 152.80 12.32 160.76 o 19 5 0 67.90 -158.96 146.23 o 21 5 0 2065.35 1999.31 299.68 o 23 5 0 2935.71 3048.89 387.61 o 25 5 0 1223.90 724.03 373.99 o 27 5 0 1221.57 1236.86 406.89 o 29 5 0 1208.09 1592.35 653.23 o 31 5 0 1.08 94.72 474.43 o 0 6 0 36833.31 35765.82 848.12 o 2 6 0 222.09 116.15 115.48 o 4 6 0 16261.08 15852.50 486.80 o 6 6 0 12746.85 11855.48 377.05 o 8 6 0 11081.80 10368.92 317.12 o 10 6 0 100.72 -157.72 113.68 o 12 6 0 2353.91 2648.05 237.46 o 14 6 0 6193.88 5668.35 447.35 o 16 6 0 9214.99 8994.17 456.47 o 18 6 0 11810.31 11314.18 524.74 o 20 6 0 4454.40 4736.08 458.29 o 22 6 0 11091.52 12249.21 575.61 o 24 6 0 586.11 180.44 250.87 o 26 6 0 5120.13 5121.53 671.23 o 28 6 0 34.79 10.61 368.03 o 1 7 0 1191.77 1311.61 345.50 o 3 7 0 1630.63 1668.22 289.72 o 5 7 0 605.34 668.99 220.39 o 7 7 0 426.83 28.48 171.67 o 9 7 0 549.29 336.63 166.97 o 11 7 0 7.46 -87.40 153.50 o 13 7 0 39.76 70.67 196.34 o 15 7 0 7885.89 8660.53 575.63 o 17 7 0 55.99 201.49 221.09 o 19 7 0 1497.14 1431.71 343.50 o 21 7 0 190.53 7.18 236.56 o 23 7 0 673.55 745.72 317.18 o 25 7 0 303.79 -76.35 261.01 o 0 8 0 19674.90 16734.39 1049.45 o 2 8 0 414.00 225.97 257.17 o 4 8 0 19195.24 18535.96 613.76 o 6 8 0 274.24 190.00 191.81 o 8 8 0 12313.30 12154.50 518.30 o 10 8 0 4864.99 4529.11 368.33 o 12 8 0 7548.83 7774.77 1006.86 o 14 8 0 3144.60 3025.53 556.10 o 16 8 0 1893.59 1594.92 338.60 o 18 8 0 4418.88 4068.44 478.14 o 20 8 0 2625.19 3771.15 473.28 o 22 8 0 4776.92 4741.85 847.67 o 1 9 0 1397.80 1007.53 347.66 o 3 9 0 3167.74 2828.86 468.44 o 5 9 0 2415.83 1404.90 510.77 o 7 9 0 2988.79 2371.78 583.95 o 9 9 0 1294.39 1041.94 297.39 o 11 9 0 2122.36 2307.47 667.99 o 13 9 0 103.95 109.26 308.01 o 15 9 0 581.73 679.37 336.19 o 17 9 0 243.38 -252.50 250.90 o 19 9 0 709.54 531.68 312.60 o 0 10 0 15313.58 14289.57 1116.30 o 2 10 0 0.87 193.70 306.64 o 4 10 0 8383.54 9662.68 1595.43 o 6 10 0 922.01 997.44 383.27 o 8 10 0 4866.15 5393.21 984.06 o 10 10 0 1175.82 1630.31 648.04 o 12 10 0 3063.45 3192.15 821.65 o -35 1 1 6069.85 7167.57 825.21 o -33 1 1 4.34 -11.20 280.04 o -31 1 1 10411.68 10994.35 570.93 o -29 1 1 179.74 -154.08 228.12 o -27 1 1 7263.31 7509.08 475.67 o -25 1 1 59.47 -229.86 153.24 o -23 1 1 9256.05 9333.88 429.28 o -21 1 1 10726.70 9887.93 537.35 o -19 1 1 40769.53 42539.07 674.75 o -17 1 1 8211.46 7905.31 260.75 o -15 1 1 29050.52 28957.35 540.86 o -13 1 1 35172.40 34246.35 561.01 o -11 1 1 39852.34 40191.86 578.53 o -9 1 1 81988.73 83570.28 885.15 o -7 1 1 86.08 95.03 76.81 o -5 1 1 207856.53 216112.58 1720.00 o -3 1 1 92.27 50.28 37.10 o -1 1 1 210532.14 221876.31 1494.92 o 1 1 1 6624.87 6705.13 125.34 o 3 1 1 125971.26 135391.64 1839.01 o 5 1 1 645.92 716.44 85.77 o 7 1 1 166879.83 172752.05 1038.94 o 9 1 1 2159.87 1929.59 189.94 o 11 1 1 68331.42 69297.45 562.57 o 13 1 1 48059.54 48616.86 477.60 o 15 1 1 31261.39 30300.98 335.98 o 17 1 1 45356.53 46447.08 503.14 o 19 1 1 7459.05 7612.60 255.29 o 21 1 1 32323.99 31361.44 637.47 o 23 1 1 3441.80 3881.57 476.11 o 25 1 1 5936.50 7376.28 527.17 o 27 1 1 1840.33 1883.11 341.43 o 29 1 1 5365.44 6326.40 690.03 o 31 1 1 97.65 -274.92 256.09 o 33 1 1 3887.40 4153.04 1002.40 o -34 2 1 28.98 -285.78 259.07 o -32 2 1 102.77 -181.01 264.23 o -30 2 1 76.67 -250.01 232.64 o -28 2 1 3579.93 3068.72 417.40 o -26 2 1 342.48 310.05 253.80 o -24 2 1 91.65 -76.92 201.44 o -22 2 1 3258.59 3295.39 331.85 o -20 2 1 14920.60 13768.81 451.05 o -18 2 1 268.64 233.11 154.18 o -16 2 1 5436.64 5296.51 263.89 o -14 2 1 2435.59 2442.19 335.08 o -12 2 1 11385.79 11906.86 228.63 o -10 2 1 286.09 303.71 75.03 o -8 2 1 1223.78 1336.26 147.34 o -6 2 1 16657.67 16636.08 338.97 o -4 2 1 87381.26 92296.85 758.69 o -2 2 1 2432.00 2333.23 144.59 o 0 2 1 71933.54 78986.05 788.45 o 2 2 1 16686.37 17811.11 279.92 o 4 2 1 42685.05 45026.58 433.05 o 6 2 1 3398.72 3267.66 117.84 o 8 2 1 388.05 295.85 68.07 o 10 2 1 6918.50 6754.95 151.53 o 12 2 1 2560.74 2472.08 118.30 o 14 2 1 397.81 227.93 77.88 o 16 2 1 1757.28 1585.40 121.34 o 18 2 1 127.50 -66.22 86.85 o 20 2 1 252.31 52.23 113.54 o 22 2 1 79.00 62.03 151.82 o 24 2 1 120.28 85.05 211.94 o 26 2 1 106.91 84.53 228.17 o 28 2 1 176.18 -26.55 248.21 o 30 2 1 127.40 -23.68 252.31 o 32 2 1 639.36 658.27 325.35 o 34 2 1 793.37 859.90 360.16 o -33 3 1 56.57 -50.82 265.17 o -31 3 1 5886.80 7781.46 1441.58 o -29 3 1 9.89 -313.14 208.76 o -27 3 1 14226.82 14327.15 615.01 o -25 3 1 12241.45 11809.85 676.10 o -23 3 1 18141.12 17761.53 628.50 o -21 3 1 11564.67 10997.90 433.52 o -19 3 1 18579.04 18317.05 525.39 o -17 3 1 29394.72 29969.46 725.66 o -15 3 1 23250.94 22369.53 428.16 o -13 3 1 86315.31 90903.45 1429.89 o -11 3 1 11425.00 11014.03 279.44 o -9 3 1 74060.18 75522.27 1313.60 o -7 3 1 907.14 833.55 114.45 o -5 3 1 34083.56 33609.79 444.40 o -3 3 1 45.36 -76.14 56.10 o -1 3 1 52393.24 52223.75 566.15 o 1 3 1 56799.43 57825.63 727.77 o 3 3 1 127313.19 132162.06 1132.27 o 5 3 1 18990.78 17805.11 304.99 o 7 3 1 109899.73 112339.53 919.86 o 9 3 1 25641.94 24237.83 368.38 o 11 3 1 6116.80 5897.96 191.22 o 13 3 1 7907.00 6932.14 218.72 o 15 3 1 3777.30 3696.40 262.81 o 17 3 1 15024.57 14527.17 410.45 o 19 3 1 13320.46 12482.30 471.27 o 21 3 1 19948.00 20805.65 452.37 o 23 3 1 4804.92 5555.01 465.39 o 25 3 1 28920.29 29053.85 836.77 o 27 3 1 35.84 198.85 249.93 o 29 3 1 5612.21 5699.39 855.30 o 31 3 1 1248.55 1645.40 382.13 o 33 3 1 3324.88 3726.49 641.71 o -32 4 1 9.83 -370.39 323.33 o -30 4 1 1710.99 1783.78 385.08 o -28 4 1 1137.47 1113.64 382.29 o -26 4 1 353.03 341.57 259.92 o -24 4 1 269.73 57.91 217.67 o -22 4 1 2669.59 2808.70 297.32 o -20 4 1 947.23 1362.02 259.60 o -18 4 1 4616.50 4356.62 361.86 o -16 4 1 340.43 221.01 156.70 o -14 4 1 10392.91 10306.92 297.19 o -12 4 1 6203.25 5911.23 226.53 o -10 4 1 3405.17 3237.89 313.86 o -8 4 1 396.77 293.86 163.88 o -6 4 1 11072.44 10360.30 245.96 o -4 4 1 44.39 -76.12 74.94 o -2 4 1 2815.60 3229.72 192.22 o 0 4 1 435.79 247.06 112.33 o 2 4 1 5799.50 6628.80 362.74 o 4 4 1 7809.95 7952.88 226.55 o 6 4 1 88.74 -50.82 58.35 o 8 4 1 6477.41 6394.87 209.85 o 10 4 1 346.22 170.06 95.96 o 12 4 1 4507.61 4549.64 209.98 o 14 4 1 94.69 -113.18 94.58 o 16 4 1 1964.67 1853.77 225.83 o 18 4 1 1359.11 1501.18 252.13 o 20 4 1 3876.05 4222.97 453.35 o 22 4 1 264.61 103.07 150.40 o 24 4 1 114.25 -120.46 149.74 o 26 4 1 7.57 -176.48 241.39 o 28 4 1 15.81 -367.91 245.28 o 30 4 1 142.11 148.56 343.92 o 32 4 1 206.92 -100.11 329.05 o -31 5 1 3543.95 4223.90 666.30 o -29 5 1 60.01 -298.53 285.26 o -27 5 1 5989.03 5686.24 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