#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/52/2215241.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_2215241_Fobs loop_ _publ_author_name 'Liu, Ying-Ying' 'Ma, Jian-Fang' 'Zhang, Lai-Ping' _publ_section_title ; catena-Poly[[(benzoato-\k^2^O,O')chloridocadmium(II)]-\m-2,2'-diphenyl-1,1'-(butane-1,4-diyl)diimidazole-\k^2^N^3^:N^3'^] ; _journal_coeditor_code PR2014 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2317 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.197 _cell_angle_gamma 90.000 _cell_length_a 20.0290 _cell_length_b 9.0893 _cell_length_c 15.5393 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.7497 _[local]_cod_data_source_file pr2014Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.56 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 97071.70 113689.81 1405.27 o 3 0 0 33691.32 43517.84 536.73 o 4 0 0 16958.92 15795.60 148.14 o 5 0 0 22140.25 24404.87 295.31 o 6 0 0 58.90 41.05 8.85 o 7 0 0 10199.18 9114.96 108.25 o 8 0 0 90.26 118.44 13.75 o 9 0 0 22687.85 23534.64 234.10 o 10 0 0 5264.77 5446.09 85.51 o 11 0 0 9859.94 8480.03 164.88 o 12 0 0 4874.13 4655.52 128.78 o 13 0 0 1036.15 931.83 37.28 o 14 0 0 3512.35 3808.15 146.58 o 15 0 0 518.52 476.01 61.29 o 16 0 0 4140.86 4314.62 102.28 o 17 0 0 785.47 865.59 83.24 o 18 0 0 1099.18 1190.01 98.48 o 19 0 0 360.62 349.33 67.09 o 20 0 0 949.18 840.34 92.34 o 21 0 0 1.83 12.96 31.27 o 22 0 0 489.82 461.22 81.53 o 23 0 0 176.05 232.20 65.16 o 24 0 0 87.23 122.58 54.58 o 25 0 0 108.71 206.85 61.06 o 26 0 0 4.26 -28.43 42.87 o 1 1 0 27156.75 24231.34 205.24 o 2 1 0 6499.68 5561.50 76.98 o 3 1 0 11945.54 9872.16 177.92 o 4 1 0 216.03 168.74 6.54 o 5 1 0 6941.76 6862.94 61.86 o 6 1 0 3647.82 3638.89 53.24 o 7 1 0 1015.65 949.85 20.84 o 8 1 0 5927.84 6441.34 53.52 o 10 1 0 647.19 593.50 15.90 o 11 1 0 1092.69 1196.80 24.51 o 12 1 0 343.15 230.92 21.58 o 13 1 0 290.72 285.48 18.26 o 14 1 0 164.35 179.96 20.17 o 15 1 0 645.53 588.00 32.98 o 16 1 0 37.03 50.29 23.20 o 17 1 0 219.02 272.40 38.68 o 18 1 0 53.26 11.11 20.56 o 19 1 0 869.59 873.95 64.77 o 20 1 0 0.05 6.01 20.86 o 21 1 0 86.53 62.98 28.88 o 22 1 0 50.59 43.98 27.07 o 23 1 0 34.65 14.31 26.80 o 24 1 0 4.52 15.75 26.65 o 25 1 0 27.24 49.33 33.87 o 26 1 0 1.92 -2.84 41.33 o 0 2 0 7252.06 10104.25 151.35 o 2 2 0 20773.12 18917.43 174.20 o 3 2 0 3327.39 2754.37 32.61 o 4 2 0 57.24 36.91 5.79 o 5 2 0 1028.16 781.47 16.58 o 6 2 0 493.24 459.74 13.00 o 7 2 0 2083.13 1952.27 74.32 o 8 2 0 287.90 311.52 22.23 o 9 2 0 3634.38 3478.96 62.57 o 10 2 0 240.99 291.81 21.82 o 11 2 0 2425.66 2330.43 39.95 o 12 2 0 564.48 591.57 31.15 o 13 2 0 310.75 299.56 41.74 o 14 2 0 78.18 63.90 25.46 o 15 2 0 670.23 720.73 38.08 o 16 2 0 751.68 823.97 40.98 o 17 2 0 2.94 -10.84 16.70 o 18 2 0 641.85 718.00 67.49 o 19 2 0 1.12 -17.59 17.59 o 20 2 0 1.24 6.02 21.38 o 21 2 0 4.89 -1.73 27.52 o 22 2 0 35.96 52.58 29.62 o 23 2 0 52.79 73.69 44.35 o 24 2 0 5.85 -9.69 25.25 o 25 2 0 26.13 67.20 36.44 o 26 2 0 2.09 -42.63 63.34 o 1 3 0 3094.20 2426.72 122.58 o 2 3 0 630.35 573.32 65.61 o 3 3 0 22847.68 23468.26 185.11 o 4 3 0 11833.50 12275.17 99.49 o 5 3 0 10794.60 10673.52 90.65 o 6 3 0 17484.27 17672.51 133.14 o 7 3 0 7226.21 6613.60 66.45 o 8 3 0 10914.49 11389.64 97.00 o 9 3 0 553.92 707.81 41.08 o 10 3 0 5960.23 5522.34 88.27 o 11 3 0 803.02 897.15 36.82 o 12 3 0 3082.32 2743.40 103.82 o 13 3 0 857.96 810.87 38.99 o 14 3 0 1589.53 1464.19 65.88 o 15 3 0 799.36 801.70 55.34 o 16 3 0 685.62 732.93 41.61 o 17 3 0 1937.40 1876.43 63.06 o 18 3 0 128.80 57.07 28.03 o 19 3 0 700.63 740.00 63.07 o 20 3 0 218.81 142.48 53.50 o 21 3 0 144.24 106.15 34.47 o 22 3 0 184.44 213.30 43.25 o 23 3 0 20.72 72.91 31.14 o 24 3 0 32.77 5.32 28.23 o 25 3 0 7.38 7.15 40.54 o 0 4 0 2218.35 3033.88 88.01 o 1 4 0 195.61 203.69 25.02 o 2 4 0 2267.76 2489.21 46.65 o 3 4 0 3755.45 4155.71 62.15 o 4 4 0 34.99 39.20 16.21 o 5 4 0 1118.46 1066.77 41.15 o 6 4 0 394.12 367.11 18.68 o 7 4 0 134.23 163.79 16.46 o 8 4 0 2294.39 2549.01 41.75 o 9 4 0 1510.50 1427.91 59.69 o 10 4 0 240.25 245.22 23.91 o 11 4 0 1457.30 1361.79 57.94 o 12 4 0 492.42 469.50 27.58 o 13 4 0 160.12 210.91 25.55 o 14 4 0 485.58 492.58 39.73 o 15 4 0 116.25 69.11 26.90 o 16 4 0 24.61 9.33 17.21 o 17 4 0 21.20 26.84 16.54 o 18 4 0 42.23 38.87 31.27 o 19 4 0 0.39 -6.77 45.20 o 20 4 0 4.78 13.30 24.99 o 21 4 0 13.28 15.21 25.47 o 22 4 0 34.58 43.81 29.85 o 23 4 0 7.80 -12.96 24.48 o 24 4 0 0.24 -2.07 28.29 o 1 5 0 5939.35 5608.28 97.65 o 2 5 0 5263.49 5080.79 297.99 o 3 5 0 3489.43 3545.33 62.94 o 4 5 0 7247.41 7302.00 115.17 o 5 5 0 2886.08 3011.53 57.80 o 6 5 0 4262.83 4374.91 70.68 o 7 5 0 382.22 349.23 19.78 o 8 5 0 2221.49 2134.77 69.92 o 9 5 0 3.12 -1.76 10.03 o 10 5 0 1985.26 1864.40 82.70 o 11 5 0 457.29 369.22 54.51 o 12 5 0 1354.75 1413.01 52.02 o 13 5 0 1079.73 994.64 47.78 o 14 5 0 405.57 457.57 37.02 o 15 5 0 1118.81 1129.99 53.94 o 16 5 0 76.55 37.32 17.34 o 17 5 0 63.17 99.46 23.47 o 18 5 0 3.14 2.01 17.54 o 19 5 0 73.55 60.13 37.14 o 20 5 0 30.65 -0.01 25.98 o 21 5 0 92.55 157.90 89.04 o 22 5 0 1.82 -25.22 25.22 o 23 5 0 36.10 45.58 36.17 o 24 5 0 7.69 2.99 31.46 o 0 6 0 11804.31 13197.48 252.22 o 1 6 0 828.00 1015.23 44.05 o 2 6 0 8116.70 8484.55 135.03 o 3 6 0 2319.47 2504.55 72.80 o 4 6 0 5505.80 5574.57 89.17 o 5 6 0 2785.40 2997.46 63.96 o 6 6 0 1609.10 1624.18 46.86 o 7 6 0 2612.91 2540.28 80.30 o 8 6 0 664.28 552.85 42.81 o 9 6 0 3607.32 3632.90 100.98 o 10 6 0 72.90 106.57 28.03 o 11 6 0 2309.44 2047.84 78.98 o 12 6 0 1212.56 1150.28 60.86 o 13 6 0 1253.02 1235.62 64.54 o 14 6 0 2149.67 2156.92 72.31 o 15 6 0 46.71 70.33 21.93 o 16 6 0 494.21 501.50 43.28 o 17 6 0 77.36 54.64 22.91 o 18 6 0 309.71 363.38 40.83 o 19 6 0 11.53 3.08 21.25 o 20 6 0 296.43 257.59 38.85 o 21 6 0 26.61 -3.08 43.50 o 22 6 0 69.87 37.43 36.12 o 1 7 0 857.86 1035.61 48.91 o 2 7 0 23.21 7.69 14.99 o 3 7 0 938.93 1119.00 42.97 o 4 7 0 27.53 4.74 11.79 o 5 7 0 830.47 832.05 48.30 o 6 7 0 457.91 421.52 41.33 o 7 7 0 11.06 29.76 18.16 o 8 7 0 226.14 205.63 33.89 o 9 7 0 144.02 116.51 26.68 o 10 7 0 50.01 30.91 19.33 o 11 7 0 71.07 31.38 23.54 o 12 7 0 30.76 37.24 21.95 o 13 7 0 26.04 0.96 17.86 o 14 7 0 111.19 81.53 37.30 o 15 7 0 24.21 -14.93 27.46 o 16 7 0 44.21 29.23 36.62 o 17 7 0 56.06 40.50 23.71 o 18 7 0 7.99 26.29 23.66 o 19 7 0 65.04 52.69 27.36 o 20 7 0 0.06 -16.57 21.09 o 21 7 0 5.37 16.46 28.55 o 0 8 0 109.19 186.95 42.42 o 1 8 0 127.07 115.87 25.28 o 2 8 0 1975.01 1998.24 72.93 o 3 8 0 20.08 23.84 15.40 o 4 8 0 2631.03 2655.86 186.61 o 5 8 0 1195.38 1207.39 65.00 o 6 8 0 328.57 301.57 40.50 o 7 8 0 2293.54 2632.82 125.94 o 8 8 0 60.65 39.33 23.17 o 9 8 0 871.87 870.18 124.86 o 10 8 0 77.72 109.88 30.07 o 11 8 0 189.80 117.00 33.68 o 12 8 0 98.89 90.77 35.31 o 13 8 0 198.20 221.71 39.94 o 14 8 0 228.69 180.77 39.72 o 15 8 0 282.62 285.66 74.20 o 16 8 0 240.70 203.66 42.69 o 17 8 0 30.17 3.26 25.89 o 18 8 0 225.95 273.01 54.13 o 19 8 0 24.39 33.66 46.17 o 1 9 0 1124.22 1200.29 124.91 o 2 9 0 60.52 108.29 22.85 o 3 9 0 1134.13 1143.05 52.66 o 4 9 0 492.17 470.27 59.81 o 5 9 0 469.24 557.05 53.47 o 6 9 0 737.79 927.69 102.34 o 7 9 0 60.50 26.35 23.36 o 8 9 0 682.31 729.64 62.52 o 9 9 0 3.19 10.18 23.68 o 10 9 0 774.58 773.62 66.63 o 11 9 0 37.09 40.83 26.75 o 12 9 0 664.12 606.57 123.66 o 13 9 0 155.79 170.30 39.76 o 14 9 0 231.30 185.28 41.49 o 15 9 0 189.02 175.03 42.04 o 16 9 0 30.35 62.32 55.95 o 17 9 0 152.08 194.91 71.18 o 0 10 0 2.51 -22.86 32.18 o 1 10 0 4.80 4.24 18.34 o 2 10 0 25.82 39.57 25.22 o 3 10 0 5.18 -4.26 23.11 o 4 10 0 17.33 -4.28 27.46 o 5 10 0 4.96 4.82 21.51 o 6 10 0 15.79 3.87 24.06 o 7 10 0 3.62 -16.95 23.20 o 8 10 0 94.16 88.22 34.91 o 9 10 0 50.79 2.67 27.40 o 10 10 0 18.63 16.72 28.57 o 11 10 0 75.97 3.33 28.71 o 12 10 0 0.86 43.10 43.44 o 13 10 0 19.60 8.64 44.69 o 14 10 0 2.38 13.30 41.85 o 1 11 0 1005.94 991.43 89.72 o 2 11 0 253.30 213.37 41.63 o 3 11 0 230.38 172.48 61.69 o 4 11 0 224.04 269.74 47.72 o 5 11 0 54.04 58.48 30.60 o 6 11 0 128.69 164.88 40.46 o 7 11 0 25.29 -2.90 27.47 o 8 11 0 169.73 110.30 53.56 o 9 11 0 6.73 -39.57 39.57 o 10 11 0 304.46 303.27 78.46 o 11 11 0 38.30 -36.27 44.69 o 0 12 0 251.66 267.57 66.86 o 1 12 0 5.66 15.11 25.94 o 2 12 0 241.16 158.77 43.80 o 3 12 0 30.66 88.92 52.31 o -26 1 1 60.42 61.15 40.60 o -25 1 1 28.51 44.08 31.23 o -24 1 1 120.00 113.34 36.85 o -23 1 1 9.90 -20.65 20.65 o -22 1 1 224.04 213.58 41.06 o -21 1 1 84.32 86.89 64.42 o -20 1 1 654.67 650.99 59.75 o -19 1 1 218.60 207.69 61.92 o -18 1 1 60.12 65.27 25.31 o -17 1 1 253.56 279.60 39.40 o -16 1 1 194.31 255.58 35.97 o -15 1 1 1394.69 1529.84 49.01 o -14 1 1 6.94 4.26 10.81 o -13 1 1 5688.84 5720.05 90.78 o -12 1 1 2123.60 1988.17 37.69 o -11 1 1 5103.34 5052.82 60.95 o -10 1 1 11643.92 11207.55 99.08 o -9 1 1 6471.92 6904.70 69.40 o -8 1 1 5849.85 5621.16 58.25 o -7 1 1 2275.94 2841.47 36.65 o -6 1 1 1040.85 1063.19 20.69 o -5 1 1 11.95 13.01 6.46 o -4 1 1 11730.29 11381.59 210.15 o -3 1 1 3.88 11.60 3.88 o -2 1 1 6377.76 8266.84 83.30 o -1 1 1 12070.42 11795.21 110.41 o 1 1 1 6709.47 7377.69 302.08 o 2 1 1 6905.46 6243.96 65.39 o 3 1 1 28430.90 28994.40 245.87 o 4 1 1 1.71 -2.79 5.33 o 5 1 1 3472.68 2585.62 73.57 o 6 1 1 988.90 969.79 20.82 o 7 1 1 7166.23 7036.48 55.10 o 8 1 1 3171.17 3096.44 33.24 o 9 1 1 9033.06 8489.72 67.94 o 10 1 1 2022.60 1729.25 26.51 o 11 1 1 5586.77 5444.73 54.17 o 12 1 1 5838.06 5328.58 74.45 o 13 1 1 254.23 336.76 20.00 o 14 1 1 3200.13 3162.41 66.66 o 15 1 1 625.83 475.09 58.62 o 16 1 1 362.39 457.49 46.24 o 17 1 1 201.08 183.37 36.84 o 18 1 1 79.14 121.52 22.54 o 19 1 1 242.43 197.16 38.21 o 20 1 1 59.06 97.78 30.42 o 21 1 1 218.41 185.41 76.42 o 22 1 1 4.43 38.90 29.34 o 23 1 1 75.34 144.67 38.06 o 24 1 1 32.74 -6.55 25.76 o 25 1 1 53.64 206.25 47.82 o 26 1 1 21.92 36.00 34.57 o -26 2 1 1.18 -13.78 28.18 o -25 2 1 23.43 28.11 30.42 o -24 2 1 0.43 0.05 25.49 o -23 2 1 55.35 47.42 30.85 o -22 2 1 2.03 -19.94 19.94 o -21 2 1 188.70 252.22 74.48 o -20 2 1 124.60 133.55 34.53 o -19 2 1 758.53 768.49 61.95 o -18 2 1 245.56 314.39 53.62 o -17 2 1 570.06 432.09 40.42 o -16 2 1 1725.11 1696.24 55.50 o -15 2 1 11.77 70.44 16.49 o -14 2 1 2420.61 2220.51 59.59 o -13 2 1 40.98 79.58 16.91 o -12 2 1 2756.81 2553.00 60.05 o -11 2 1 222.26 235.65 13.20 o -10 2 1 2436.28 2083.91 37.24 o -9 2 1 1972.98 1766.76 30.08 o -8 2 1 9248.49 9544.98 83.86 o -7 2 1 18812.13 18359.23 134.50 o -6 2 1 1005.62 1230.12 23.65 o -5 2 1 17477.00 18519.03 136.00 o -4 2 1 15748.28 14982.43 108.41 o -3 2 1 17552.10 18120.41 141.59 o -2 2 1 7312.95 7927.76 100.32 o -1 2 1 502.23 432.48 48.95 o 0 2 1 2695.20 2787.12 46.07 o 1 2 1 11.71 23.72 14.73 o 2 2 1 10196.78 10855.88 92.64 o 3 2 1 5213.02 5362.84 68.56 o 4 2 1 19101.66 20316.88 165.25 o 5 2 1 211.03 164.46 12.74 o 6 2 1 20998.83 21528.06 347.05 o 7 2 1 9761.30 10276.84 110.68 o 8 2 1 4229.81 4070.05 65.37 o 9 2 1 1171.08 1202.26 87.64 o 10 2 1 1420.02 1505.09 52.98 o 11 2 1 219.02 245.20 26.45 o 12 2 1 433.10 517.48 29.94 o 13 2 1 1300.59 1229.44 44.22 o 14 2 1 675.86 730.35 36.77 o 15 2 1 3167.35 3240.95 75.15 o 16 2 1 1.71 -1.86 13.37 o 17 2 1 185.79 184.73 35.04 o 18 2 1 505.38 530.06 52.66 o 19 2 1 90.18 83.70 38.08 o 20 2 1 213.73 256.43 33.45 o 21 2 1 2.67 9.37 22.94 o 22 2 1 72.37 113.53 36.56 o 23 2 1 2.86 40.38 29.10 o 24 2 1 119.97 155.33 41.12 o 25 2 1 0.62 39.86 33.87 o -25 3 1 0.00 -7.12 27.51 o -24 3 1 0.59 1.04 25.23 o -23 3 1 14.34 37.61 30.33 o -22 3 1 0.18 11.35 37.64 o -21 3 1 51.83 4.50 22.24 o -20 3 1 38.06 23.57 22.26 o -19 3 1 32.96 29.23 24.33 o -18 3 1 74.34 83.75 21.40 o -17 3 1 15.77 44.57 18.74 o -16 3 1 4.39 18.00 15.36 o -15 3 1 24.11 27.74 14.80 o -14 3 1 0.59 5.30 12.66 o -13 3 1 70.80 61.50 15.46 o -12 3 1 174.06 222.89 27.74 o -11 3 1 6.49 0.24 9.47 o -10 3 1 190.62 192.25 11.87 o -9 3 1 1074.99 990.03 47.42 o -8 3 1 1641.19 1488.23 29.69 o -7 3 1 2808.90 3464.73 46.41 o -6 3 1 22.51 4.81 6.42 o -5 3 1 842.19 1051.90 24.31 o -3 3 1 6672.74 6445.47 74.43 o -2 3 1 868.21 863.97 29.55 o -1 3 1 1559.06 1943.28 44.32 o 0 3 1 2.02 -3.46 6.21 o 1 3 1 135.62 32.52 53.39 o 2 3 1 5768.89 5996.71 141.83 o 3 3 1 4.51 -1.79 6.11 o 4 3 1 609.85 597.17 19.79 o 5 3 1 167.57 242.40 15.71 o 6 3 1 1299.00 1110.43 33.38 o 7 3 1 0.33 8.87 5.08 o 8 3 1 3017.87 3001.94 58.96 o 9 3 1 532.12 633.58 30.02 o 10 3 1 164.76 225.76 21.45 o 11 3 1 5.97 0.82 10.40 o 12 3 1 20.24 19.50 12.17 o 13 3 1 67.68 110.51 19.92 o 14 3 1 0.23 15.85 11.23 o 15 3 1 4.17 8.84 13.33 o 16 3 1 3.82 9.81 14.38 o 17 3 1 2.22 -2.07 13.94 o 18 3 1 301.68 319.14 45.39 o 19 3 1 52.03 43.03 31.50 o 20 3 1 39.94 0.75 20.25 o 21 3 1 0.37 -4.40 17.71 o 22 3 1 18.41 53.59 28.00 o 23 3 1 1.59 19.64 28.88 o 24 3 1 5.67 17.05 27.12 o 25 3 1 3.25 29.18 30.80 o -25 4 1 83.44 -2.91 30.61 o -24 4 1 0.23 30.96 33.27 o -23 4 1 149.22 127.47 41.95 o -22 4 1 18.55 33.44 38.66 o -21 4 1 207.87 252.62 46.54 o -20 4 1 161.13 149.59 41.45 o -19 4 1 303.34 315.95 46.73 o -18 4 1 788.64 822.23 48.83 o -17 4 1 147.30 139.18 24.85 o -16 4 1 1796.66 1879.99 83.55 o -15 4 1 114.65 90.94 21.00 o -14 4 1 1699.55 1613.59 55.96 o -13 4 1 370.38 321.37 29.61 o -12 4 1 567.96 664.37 37.31 o -11 4 1 2364.69 2407.27 62.09 o -10 4 1 466.35 498.17 30.66 o -9 4 1 3589.95 3585.57 60.43 o -8 4 1 101.05 77.22 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