#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/07/2220736.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_2220736_Fobs loop_ _publ_author_name 'Lim, Eng Khoon' 'Teoh, Siang Guan' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' _publ_section_title ; catena-Poly[[bis(5-chloro-2-nitrobenzoato)copper(II)]-bis(\m-5-chloro-2-nitrobenzoato)] ; _journal_coeditor_code CI2748 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m211 _journal_page_last m212 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.539 _cell_angle_beta 85.553 _cell_angle_gamma 85.610 _cell_length_a 5.0353 _cell_length_b 11.8001 _cell_length_c 13.8595 _exptl_crystal_F_000 462.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file ci2748Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cu2am in P-1 (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 192.21 _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' 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 1 0 0 177.34 177.49 9.05 o 2 0 0 2776.62 2683.86 89.37 o 3 0 0 125.09 135.64 10.18 o 4 0 0 282.27 308.38 10.74 o 5 0 0 1258.09 1326.47 27.86 o 6 0 0 36.52 43.24 10.10 o 7 0 0 8.18 21.58 12.25 o -6 1 0 10.99 5.65 7.57 o -5 1 0 852.06 870.31 17.40 o -4 1 0 102.69 92.86 6.41 o -3 1 0 2873.79 3117.02 80.09 o -2 1 0 178.36 133.00 7.70 o -1 1 0 16949.71 17345.18 530.46 o 1 1 0 724.54 705.41 17.74 o 2 1 0 1096.12 1084.04 39.23 o 3 1 0 1541.13 1583.75 25.67 o 4 1 0 737.27 802.16 18.78 o 5 1 0 676.50 716.58 25.36 o 6 1 0 516.36 482.32 19.87 o 7 1 0 204.76 212.33 27.19 o -6 2 0 104.25 124.11 13.87 o -5 2 0 13.28 9.54 4.13 o -4 2 0 182.28 214.18 9.11 o -3 2 0 2441.48 2515.29 49.29 o -2 2 0 92.08 99.14 7.51 o -1 2 0 2795.76 3103.15 101.52 o 0 2 0 1393.92 1510.73 35.18 o 1 2 0 3483.03 3669.43 81.84 o 2 2 0 20047.51 20556.02 353.26 o 3 2 0 89.08 94.91 6.01 o 4 2 0 2293.95 2428.27 42.79 o 5 2 0 309.84 316.41 14.50 o 6 2 0 69.26 89.22 15.07 o 7 2 0 287.46 279.46 31.37 o -6 3 0 38.62 28.71 7.47 o -5 3 0 768.40 825.54 21.24 o -4 3 0 320.93 339.86 10.27 o -3 3 0 1785.01 1894.04 63.75 o -2 3 0 2064.88 2223.64 57.95 o -1 3 0 42.59 24.11 5.54 o 0 3 0 6180.64 6612.50 145.51 o 1 3 0 36944.28 35028.66 763.28 o 2 3 0 101.77 134.98 7.46 o 3 3 0 426.36 388.20 13.47 o 4 3 0 319.02 323.04 19.37 o 5 3 0 33.58 28.07 6.20 o 6 3 0 369.12 383.10 17.93 o 7 3 0 26.49 20.18 13.19 o -6 4 0 59.82 81.79 10.32 o -5 4 0 71.57 89.26 11.54 o -4 4 0 184.25 217.23 19.56 o -3 4 0 1158.04 1151.12 27.78 o -2 4 0 778.97 773.20 22.83 o -1 4 0 559.58 434.80 22.63 o 0 4 0 2885.35 3353.50 76.97 o 1 4 0 40.85 69.64 3.49 o 2 4 0 910.46 933.43 19.29 o 3 4 0 1.07 4.44 2.98 o 4 4 0 1702.05 1688.76 38.12 o 5 4 0 109.54 115.21 10.20 o 6 4 0 404.22 423.94 32.94 o -6 5 0 49.49 54.31 9.14 o -5 5 0 10.52 0.09 4.93 o -4 5 0 789.20 814.66 20.60 o -3 5 0 1414.73 1497.81 29.35 o -2 5 0 1240.84 1038.04 152.90 o -1 5 0 121.80 119.83 12.74 o 0 5 0 204.65 190.28 7.47 o 1 5 0 1910.31 1872.65 36.21 o 2 5 0 5338.45 5457.13 166.01 o 3 5 0 6899.17 6907.16 120.15 o 4 5 0 898.29 832.59 23.87 o 5 5 0 455.28 469.39 18.72 o 6 5 0 405.83 432.69 20.02 o -6 6 0 243.17 241.64 15.76 o -5 6 0 84.61 90.11 12.37 o -4 6 0 143.37 159.90 17.83 o -3 6 0 5.48 6.11 3.35 o -2 6 0 9.00 6.35 6.42 o -1 6 0 1558.21 1580.21 57.51 o 0 6 0 1362.69 1578.97 33.37 o 1 6 0 6347.91 6434.17 98.20 o 2 6 0 5278.62 5545.21 85.68 o 3 6 0 8.15 4.33 3.66 o 4 6 0 333.49 323.67 34.35 o 5 6 0 71.08 68.65 8.81 o 6 6 0 243.29 253.48 26.33 o -6 7 0 315.31 384.58 20.39 o -5 7 0 63.67 65.67 9.10 o -4 7 0 166.14 180.17 22.96 o -3 7 0 0.23 -0.68 3.87 o -2 7 0 7.07 1.01 3.87 o -1 7 0 18.50 16.56 7.26 o 0 7 0 713.58 740.32 16.67 o 1 7 0 114.92 128.51 5.79 o 2 7 0 82.01 69.89 3.99 o 3 7 0 162.04 158.48 19.51 o 4 7 0 392.05 408.12 16.53 o 5 7 0 849.74 902.74 31.27 o 6 7 0 346.30 344.31 19.03 o -5 8 0 191.32 179.89 17.14 o -4 8 0 117.57 127.92 17.69 o -3 8 0 529.27 496.37 56.33 o -2 8 0 1527.93 1597.43 43.26 o -1 8 0 9.83 0.67 5.16 o 0 8 0 42.86 67.01 6.15 o 1 8 0 1181.82 1203.90 23.98 o 2 8 0 243.95 269.26 9.54 o 3 8 0 1815.48 1797.66 49.23 o 4 8 0 2408.39 2387.37 45.60 o 5 8 0 172.91 185.62 12.22 o 6 8 0 9.82 4.00 5.47 o -5 9 0 347.14 325.08 22.66 o -4 9 0 395.74 159.27 20.25 o -3 9 0 316.59 324.66 18.05 o -2 9 0 126.27 184.72 13.42 o -1 9 0 662.22 604.69 21.88 o 0 9 0 1048.41 1060.28 31.99 o 1 9 0 137.49 145.75 8.66 o 2 9 0 2301.37 2260.40 47.46 o 3 9 0 491.22 446.60 20.60 o 4 9 0 50.97 48.29 7.72 o 5 9 0 81.06 68.28 8.62 o 6 9 0 5.01 1.78 5.42 o -5 10 0 329.37 353.74 28.35 o -4 10 0 121.29 129.61 36.53 o -3 10 0 352.47 351.48 19.65 o -2 10 0 186.91 203.98 13.20 o -1 10 0 55.77 72.92 13.58 o 0 10 0 395.86 441.94 17.22 o 1 10 0 13.10 11.88 4.89 o 2 10 0 9.71 4.36 4.39 o 3 10 0 749.78 727.30 23.23 o 4 10 0 160.05 149.71 12.07 o 5 10 0 465.40 431.10 24.25 o -4 11 0 13.09 8.23 7.50 o -3 11 0 284.99 296.36 19.87 o -2 11 0 869.23 877.99 31.42 o -1 11 0 784.64 790.33 41.34 o 0 11 0 24.68 24.39 10.48 o 1 11 0 386.92 362.53 18.89 o 2 11 0 979.20 996.54 46.62 o 3 11 0 227.58 241.26 13.80 o 4 11 0 1417.09 1423.09 46.68 o 5 11 0 210.24 175.85 27.32 o -4 12 0 28.28 17.87 9.17 o -3 12 0 610.72 664.95 29.23 o -2 12 0 63.62 53.90 15.72 o -1 12 0 116.49 108.95 18.07 o 0 12 0 705.62 787.73 30.67 o 1 12 0 278.79 312.08 18.50 o 2 12 0 355.82 366.31 20.46 o 3 12 0 127.83 133.25 14.95 o 4 12 0 10.91 11.99 8.55 o 5 12 0 32.66 23.27 8.77 o -3 13 0 447.78 410.73 23.50 o -2 13 0 4.69 5.40 11.86 o -1 13 0 514.03 569.41 36.91 o 0 13 0 384.73 423.97 55.60 o 1 13 0 751.70 831.41 33.30 o 2 13 0 3.91 4.56 5.88 o 3 13 0 179.44 171.08 30.00 o 4 13 0 656.20 628.69 53.25 o -3 14 0 131.10 124.46 23.97 o -2 14 0 1.81 -8.60 10.91 o 0 14 0 2.71 2.43 6.26 o 1 14 0 37.71 53.81 11.03 o 2 14 0 918.60 846.50 44.20 o 3 14 0 168.97 168.05 18.59 o 4 14 0 527.02 534.23 30.37 o 0 15 0 108.95 168.66 37.37 o 1 15 0 855.89 930.89 38.77 o 2 15 0 59.72 48.15 11.56 o 3 15 0 251.18 226.90 21.98 o 0 16 0 8.53 -1.23 14.14 o 1 16 0 489.05 491.86 28.59 o 2 16 0 31.41 32.00 11.50 o -2 -16 1 37.44 24.36 17.21 o -1 -16 1 620.44 618.34 32.14 o 0 -16 1 225.03 193.10 29.34 o -3 -15 1 194.41 124.02 25.32 o -2 -15 1 18.23 5.81 8.90 o -1 -15 1 1064.10 1108.34 48.69 o 0 -15 1 0.41 13.58 10.04 o 2 -15 1 1.53 2.63 11.86 o -4 -14 1 176.94 185.89 51.14 o -3 -14 1 90.56 88.83 15.24 o -2 -14 1 34.83 40.41 10.52 o -1 -14 1 164.30 191.38 17.75 o 0 -14 1 5.95 -0.59 12.90 o 1 -14 1 608.98 595.30 39.44 o 2 -14 1 68.40 64.71 18.46 o 3 -14 1 65.26 50.11 17.72 o -4 -13 1 176.31 187.51 25.18 o -3 -13 1 701.93 715.68 35.79 o -2 -13 1 218.66 200.98 17.85 o -1 -13 1 626.24 650.72 28.97 o 0 -13 1 181.29 196.45 16.73 o 1 -13 1 1218.69 1204.22 57.16 o 2 -13 1 79.89 108.78 20.56 o 3 -13 1 608.35 672.40 45.41 o -5 -12 1 9.80 2.17 6.30 o -4 -12 1 355.16 329.05 36.74 o -3 -12 1 23.02 12.69 14.21 o -2 -12 1 247.43 221.24 17.55 o -1 -12 1 553.80 583.99 26.20 o 0 -12 1 627.07 671.86 22.27 o 1 -12 1 302.15 320.72 26.74 o 2 -12 1 49.71 72.57 17.40 o 3 -12 1 167.28 184.96 22.39 o 4 -12 1 66.11 64.76 12.76 o -5 -11 1 17.38 29.02 8.86 o -4 -11 1 2.62 10.96 7.49 o -3 -11 1 53.75 38.14 8.47 o -2 -11 1 68.32 68.74 10.32 o -1 -11 1 396.31 371.37 19.16 o 0 -11 1 2.99 3.21 3.89 o 1 -11 1 580.07 557.05 33.90 o 2 -11 1 272.46 273.32 26.67 o 3 -11 1 1038.44 990.21 35.97 o 4 -11 1 58.18 59.74 11.79 o -5 -10 1 185.56 180.51 13.05 o -4 -10 1 806.45 656.69 49.03 o -3 -10 1 18.96 25.14 10.65 o -2 -10 1 1451.46 1343.58 50.48 o -1 -10 1 59.27 57.96 6.77 o 0 -10 1 237.94 243.12 11.81 o 1 -10 1 14.62 17.28 5.77 o 2 -10 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