#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:22:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181012 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/92/2209214.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_2209214_Fobs loop_ _publ_author_name 'Keene, Tony D.' 'Hursthouse, Michael B.' 'Price, Daniel J.' _publ_section_title ; Poly[methylamine-\m-oxalato-copper(II)] ; _journal_coeditor_code HK2039 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1373 _journal_page_last m1375 _journal_volume 62 _journal_year 2006 _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 102.535 _cell_angle_gamma 90.000 _cell_length_a 9.4206 _cell_length_b 12.6682 _cell_length_c 9.3918 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7653 _cod_data_source_file hk2039Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.29 _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 2892.62 2931.02 101.06 o 3 0 0 5414.54 5149.08 171.19 o 4 0 0 249.81 197.79 20.46 o 5 0 0 37.48 115.80 27.79 o 6 0 0 838.26 835.83 57.67 o 7 0 0 5215.17 5355.81 322.03 o 8 0 0 3.35 142.15 47.35 o 9 0 0 2086.72 2373.96 201.22 o 10 0 0 2109.37 2243.98 220.70 o 11 0 0 0.01 109.94 48.33 o 2 1 0 8677.03 8936.07 265.16 o 3 1 0 320.47 280.92 14.21 o 4 1 0 101.79 190.24 45.71 o 5 1 0 2.34 30.35 13.10 o 6 1 0 160.41 124.36 12.61 o 7 1 0 2626.07 2537.98 79.43 o 8 1 0 348.95 360.65 37.16 o 9 1 0 619.94 570.84 68.11 o 10 1 0 271.74 221.53 109.08 o 11 1 0 234.92 182.36 42.45 o 0 2 0 0.46 2.83 10.55 o 1 2 0 7615.30 8415.62 248.98 o 2 2 0 16732.15 18313.94 442.80 o 3 2 0 5.40 7.43 10.51 o 4 2 0 2029.57 2415.28 83.76 o 5 2 0 268.06 286.51 27.69 o 6 2 0 68.49 67.97 28.31 o 7 2 0 389.48 452.92 37.99 o 8 2 0 900.49 946.54 54.31 o 9 2 0 11.31 56.67 26.88 o 10 2 0 1.46 17.05 27.61 o 11 2 0 1.90 29.56 69.13 o 1 3 0 518.07 539.51 15.36 o 2 3 0 173.85 217.65 13.06 o 3 3 0 108.86 232.68 20.53 o 4 3 0 5433.72 5639.60 194.74 o 5 3 0 14.12 78.52 40.17 o 6 3 0 118.82 121.33 58.94 o 7 3 0 139.36 195.48 33.35 o 8 3 0 298.30 331.30 86.28 o 9 3 0 9.43 25.57 28.28 o 10 3 0 219.30 237.20 39.09 o 11 3 0 72.76 56.73 52.07 o 0 4 0 1325.79 1154.63 42.77 o 1 4 0 1193.88 1213.73 30.74 o 2 4 0 174.17 168.51 13.06 o 3 4 0 19340.11 20497.47 650.25 o 4 4 0 4365.51 4451.45 131.98 o 5 4 0 3.51 33.66 30.26 o 6 4 0 7034.16 7372.12 319.90 o 7 4 0 3921.10 4291.99 183.63 o 8 4 0 24.18 50.17 29.87 o 9 4 0 616.59 566.52 50.51 o 10 4 0 1163.23 1233.65 101.93 o 11 4 0 0.12 55.03 53.33 o 1 5 0 6296.61 6031.51 158.49 o 2 5 0 2499.31 2381.93 72.91 o 3 5 0 443.84 445.90 30.10 o 4 5 0 5040.02 5448.61 213.98 o 5 5 0 16.71 -27.22 28.66 o 6 5 0 1379.73 1190.32 68.91 o 7 5 0 1383.86 1508.72 90.42 o 8 5 0 15.05 82.54 39.55 o 9 5 0 866.76 834.41 59.56 o 10 5 0 111.91 110.97 41.56 o 11 5 0 74.44 121.03 49.53 o 0 6 0 48.94 49.73 14.99 o 1 6 0 9619.49 9228.49 273.03 o 2 6 0 7179.01 6664.17 377.55 o 3 6 0 0.16 75.12 19.51 o 4 6 0 2296.53 2328.54 104.05 o 5 6 0 3612.36 3560.12 125.01 o 6 6 0 25.12 89.16 43.40 o 7 6 0 60.31 31.07 95.63 o 8 6 0 2471.21 2327.11 159.16 o 9 6 0 359.13 358.67 48.79 o 10 6 0 2.20 10.26 39.44 o 11 6 0 448.75 422.63 120.86 o 1 7 0 286.54 292.21 22.08 o 2 7 0 13.56 46.54 18.80 o 3 7 0 2.86 19.57 19.95 o 4 7 0 52.91 58.15 22.58 o 5 7 0 482.34 426.74 26.04 o 6 7 0 130.32 140.65 31.60 o 7 7 0 138.71 257.75 49.43 o 8 7 0 61.77 48.22 42.12 o 9 7 0 245.16 328.24 362.27 o 10 7 0 11.52 64.72 47.22 o 0 8 0 8620.30 8506.67 298.96 o 1 8 0 540.35 585.82 27.01 o 2 8 0 33.98 24.62 29.38 o 3 8 0 820.15 800.99 38.28 o 4 8 0 192.68 156.67 29.28 o 5 8 0 18.16 51.20 27.51 o 6 8 0 99.08 102.52 34.07 o 7 8 0 593.67 677.49 56.95 o 8 8 0 1.50 47.69 51.84 o 9 8 0 132.72 135.61 49.33 o 10 8 0 186.22 196.78 59.11 o 1 9 0 3023.84 3020.18 84.73 o 2 9 0 1561.63 1431.77 48.56 o 3 9 0 501.24 451.05 33.65 o 4 9 0 268.23 218.05 29.87 o 5 9 0 44.06 25.91 28.01 o 6 9 0 669.95 748.96 58.34 o 7 9 0 336.07 318.86 46.37 o 8 9 0 56.94 70.77 42.20 o 9 9 0 653.65 709.66 70.81 o 10 9 0 59.60 9.40 76.56 o 0 10 0 7.48 48.35 24.57 o 1 10 0 4778.08 4911.20 149.05 o 2 10 0 5747.82 5812.62 152.10 o 3 10 0 24.50 32.40 22.63 o 4 10 0 135.59 152.89 30.68 o 5 10 0 2450.06 2483.00 103.57 o 6 10 0 110.62 163.04 39.77 o 7 10 0 228.66 246.48 44.12 o 8 10 0 3005.17 3411.55 241.15 o 9 10 0 151.79 187.48 56.61 o 1 11 0 930.23 923.78 45.47 o 2 11 0 42.28 47.45 24.16 o 3 11 0 552.92 545.83 35.72 o 4 11 0 133.17 151.66 27.75 o 5 11 0 104.62 169.20 33.67 o 6 11 0 358.86 412.74 43.33 o 7 11 0 315.75 266.99 46.86 o 8 11 0 65.62 188.86 70.01 o 0 12 0 159.69 111.95 42.19 o 1 12 0 241.91 201.56 27.28 o 2 12 0 97.76 116.81 27.02 o 3 12 0 45.99 79.26 31.88 o 4 12 0 0.61 54.15 33.05 o 5 12 0 4.15 -6.94 37.09 o 6 12 0 236.91 179.02 41.71 o 7 12 0 28.22 192.58 63.08 o 8 12 0 2.81 29.63 54.18 o 1 13 0 121.90 169.94 35.70 o 2 13 0 329.15 332.26 40.57 o 3 13 0 7.26 28.03 34.62 o 4 13 0 170.60 151.28 36.85 o 5 13 0 4.39 -19.58 37.82 o 6 13 0 241.14 344.96 62.17 o 7 13 0 3.40 60.69 55.15 o 0 14 0 4.26 -0.15 51.06 o 1 14 0 1883.44 1903.97 88.36 o 2 14 0 1543.91 1615.68 84.93 o 3 14 0 6.13 30.71 37.45 o 4 14 0 216.53 234.88 43.24 o 5 14 0 604.05 638.54 61.90 o 6 14 0 23.59 -5.30 48.76 o 1 15 0 588.59 561.09 51.37 o 2 15 0 450.66 398.50 50.82 o 3 15 0 2.70 52.15 43.26 o 4 15 0 103.12 112.97 58.16 o 5 15 0 6.99 -27.50 82.53 o 0 16 0 1647.54 1753.31 134.12 o 1 16 0 112.98 150.51 50.61 o 2 16 0 54.69 49.40 51.78 o 3 16 0 255.36 18.79 66.79 o -12 1 1 180.56 228.53 65.52 o -11 1 1 41.31 92.86 35.60 o -10 1 1 12.40 27.61 34.19 o -9 1 1 898.31 919.93 59.53 o -8 1 1 167.50 163.51 25.58 o -7 1 1 85.27 91.84 12.28 o -6 1 1 489.04 516.31 30.92 o -5 1 1 131.64 150.85 15.06 o -4 1 1 1884.80 1953.11 42.85 o -3 1 1 4304.93 4445.56 87.47 o -2 1 1 1047.40 1155.96 21.98 o -1 1 1 10455.48 5326.43 524.54 o 1 1 1 835.76 888.79 20.01 o 2 1 1 3780.50 3874.90 80.04 o 3 1 1 166.35 124.19 10.73 o 4 1 1 147.87 141.35 20.07 o 5 1 1 1595.69 1578.22 47.48 o 6 1 1 751.04 731.71 34.63 o 7 1 1 392.19 377.05 50.09 o 8 1 1 119.59 128.60 29.71 o 9 1 1 759.10 779.23 221.56 o 10 1 1 3.97 -37.39 43.25 o 11 1 1 34.64 75.15 32.97 o -11 2 1 456.96 373.73 105.19 o -10 2 1 96.35 85.99 34.98 o -9 2 1 1656.60 1756.50 111.77 o -8 2 1 4510.71 4857.32 199.34 o -7 2 1 729.71 691.81 42.91 o -6 2 1 3638.77 3631.95 134.44 o -5 2 1 13357.42 12859.31 405.61 o -4 2 1 29.20 1.36 27.57 o -3 2 1 2172.43 2668.46 52.53 o -2 2 1 33975.35 36190.88 819.06 o -1 2 1 5928.65 6142.53 192.90 o 0 2 1 691.78 697.48 15.83 o 1 2 1 43383.13 42048.77 858.89 o 2 2 1 21633.06 21300.24 442.46 o 3 2 1 5847.97 5906.71 125.19 o 4 2 1 7172.71 6948.22 232.34 o 5 2 1 7669.31 7220.26 219.43 o 6 2 1 916.76 865.09 62.01 o 7 2 1 459.50 340.13 83.58 o 8 2 1 4574.68 4506.73 235.64 o 9 2 1 85.74 114.75 95.89 o 10 2 1 83.91 63.51 75.50 o 11 2 1 692.85 636.60 58.02 o -11 3 1 245.01 235.73 47.18 o -10 3 1 4.23 29.08 55.86 o -9 3 1 823.67 809.87 57.23 o -8 3 1 30.49 103.04 52.88 o -7 3 1 237.09 267.89 32.12 o -6 3 1 1696.02 1616.18 75.38 o -5 3 1 116.89 120.98 22.91 o -4 3 1 5827.36 6098.73 165.70 o -3 3 1 12532.00 13390.39 305.08 o -2 3 1 161.22 177.88 12.30 o -1 3 1 18331.91 19068.27 493.34 o 0 3 1 2761.98 2971.58 69.75 o 1 3 1 630.20 544.91 16.49 o 2 3 1 74.85 49.41 6.75 o 3 3 1 265.18 226.29 13.19 o 4 3 1 3054.95 3201.76 101.58 o 5 3 1 2382.06 2295.63 102.21 o 6 3 1 1717.50 1766.15 73.72 o 7 3 1 2101.60 2121.98 132.21 o 8 3 1 424.98 417.07 55.36 o 9 3 1 494.31 425.59 37.71 o 10 3 1 82.59 127.12 43.30 o 11 3 1 0.01 9.76 41.91 o -11 4 1 8.57 63.24 38.79 o -10 4 1 489.16 537.24 90.21 o -9 4 1 119.31 141.51 39.58 o -8 4 1 209.38 323.50 46.28 o -7 4 1 1983.17 2133.28 93.11 o -6 4 1 2684.32 2673.27 122.15 o -5 4 1 26.57 45.06 28.64 o -4 4 1 2392.62 2480.77 75.56 o -3 4 1 3276.79 3103.52 130.25 o -2 4 1 11365.16 12986.34 415.96 o -1 4 1 1200.52 1130.26 41.40 o 0 4 1 3488.96 3484.14 87.85 o 1 4 1 12131.49 12578.95 321.56 o 2 4 1 6436.32 6384.03 158.22 o 3 4 1 7489.86 6950.10 156.04 o 4 4 1 1248.89 1255.68 41.71 o 5 4 1 34.96 79.80 23.66 o 6 4 1 2889.17 3047.95 123.41 o 7 4 1 92.82 224.63 99.20 o 8 4 1 120.46 152.54 32.78 o 9 4 1 362.54 371.58 39.74 o 10 4 1 232.32 269.70 47.12 o 11 4 1 3.43 22.62 44.11 o -11 5 1 3.66 18.84 43.02 o -10 5 1 98.31 195.67 62.17 o -9 5 1 100.04 147.90 41.53 o -8 5 1 13.01 111.12 98.97 o -7 5 1 8.55 -12.15 30.76 o -6 5 1 437.53 388.04 49.96 o -5 5 1 40.52 35.47 12.54 o -4 5 1 329.49 333.27 28.47 o -3 5 1 70.11 53.91 19.77 o -2 5 1 2.63 33.52 12.11 o -1 5 1 40.91 31.67 9.00 o 0 5 1 0.79 30.56 9.29 o 1 5 1 56.11 36.20 9.92 o 2 5 1 1247.67 1242.79 38.55 o 3 5 1 351.65 374.50 20.90 o 4 5 1 6.69 0.35 12.14 o 5 5 1 117.29 135.01 22.62 o 6 5 1 402.49 307.96 42.33 o 7 5 1 35.87 53.08 26.60 o 8 5 1 308.52 247.04 35.99 o 9 5 1 54.18 60.23 41.46 o 10 5 1 70.57 151.16 45.81 o 11 5 1 23.51 68.60 45.63 o -11 6 1 88.03 89.49 52.01 o -10 6 1 79.47 135.52 91.11 o -9 6 1 491.91 556.36 50.30 o -8 6 1 1554.75 1674.08 121.04 o -7 6 1 101.66 120.68 46.87 o -6 6 1 865.33 966.13 72.00 o -5 6 1 2394.19 2459.74 109.45 o -4 6 1 682.23 737.28 78.13 o -3 6 1 1141.30 1055.95 47.84 o -2 6 1 12906.48 11738.58 607.20 o -1 6 1 2197.65 2027.48 86.62 o 0 6 1 91.34 99.64 13.81 o 1 6 1 10726.38 10523.79 284.43 o 2 6 1 3451.93 3361.20 199.06 o 3 6 1 1095.32 1153.20 47.17 o 4 6 1 351.54 310.40 20.82 o 5 6 1 2721.50 2574.83 69.64 o 6 6 1 26.04 58.08 23.58 o 7 6 1 265.89 277.67 54.01 o 8 6 1 1453.27 1367.53 100.49 o 9 6 1 32.95 31.08 48.90 o 10 6 1 125.26 138.40 54.30 o -10 7 1 23.03 5.92 43.41 o -9 7 1 627.41 543.49 235.44 o -8 7 1 872.13 890.15 68.29 o -7 7 1 248.45 293.19 44.09 o -6 7 1 812.26 917.28 58.12 o -5 7 1 12.78 -16.60 64.26 o -4 7 1 190.57 142.10 28.44 o -3 7 1 1138.04 1072.63 34.85 o -2 7 1 1417.57 1332.70 51.98 o -1 7 1 9014.23 8515.92 293.31 o 0 7 1 1055.86 1000.68 36.05 o 1 7 1 1995.20 1551.96 138.17 o 2 7 1 5388.56 5163.17 150.32 o 3 7 1 123.28 130.74 21.22 o 4 7 1 1439.45 1394.63 47.30 o 5 7 1 409.55 421.42 18.52 o 6 7 1 257.88 370.65 53.26 o 7 7 1 1936.37 2064.85 107.61 o 8 7 1 39.48 76.03 37.79 o 9 7 1 244.95 333.63 59.22 o 10 7 1 129.31 190.64 64.33 o -10 8 1 1099.99 871.87 118.75 o -9 8 1 260.89 239.31 47.84 o -8 8 1 9.96 2.42 48.03 o -7 8 1 2714.49 3116.98 205.10 o -6 8 1 884.03 903.15 50.96 o -5 8 1 466.58 409.12 49.49 o -4 8 1 2698.24 2456.10 81.11 o -3 8 1 3525.71 3263.38 210.24 o -2 8 1 213.01 166.50 23.68 o -1 8 1 5880.79 5347.75 150.18 o 0 8 1 29065.29 27478.61 821.51 o 1 8 1 24.66 55.30 21.51 o 2 8 1 1287.54 1119.85 40.05 o 3 8 1 3824.11 3607.72 111.18 o 4 8 1 6.24 -10.60 35.16 o 5 8 1 286.34 284.87 30.04 o 6 8 1 1972.33 2061.56 86.43 o 7 8 1 824.74 1058.56 71.12 o 8 8 1 2.08 79.62 41.53 o 9 8 1 1085.50 1118.64 101.41 o 10 8 1 525.90 614.75 63.21 o -10 9 1 87.31 254.74 66.94 o -9 9 1 105.08 88.26 52.63 o -8 9 1 50.00 69.12 45.07 o -7 9 1 290.30 340.35 44.49 o -6 9 1 8.48 47.55 40.33 o -5 9 1 112.78 88.31 27.58 o -4 9 1 40.55 36.79 28.15 o -3 9 1 143.07 160.73 26.00 o -2 9 1 34.34 35.06 22.47 o -1 9 1 639.47 636.46 33.29 o 0 9 1 251.75 247.77 20.28 o 1 9 1 939.69 869.48 34.70 o 2 9 1 246.05 292.56 23.87 o 3 9 1 60.03 92.82 26.55 o 4 9 1 273.94 272.02 28.50 o 5 9 1 92.61 121.37 20.66 o 6 9 1 16.44 61.72 34.67 o 7 9 1 884.84 955.73 55.87 o 8 9 1 17.71 59.91 42.30 o 9 9 1 4.28 4.18 54.20 o -9 10 1 143.94 163.07 90.58 o -8 10 1 44.25 156.03 47.21 o -7 10 1 121.55 141.41 43.58 o -6 10 1 7.16 46.64 39.67 o -5 10 1 344.97 380.37 39.45 o -4 10 1 14.77 15.63 29.07 o -3 10 1 413.40 414.93 33.25 o -2 10 1 34.92 61.89 25.41 o -1 10 1 7.00 46.10 21.62 o 0 10 1 2.62 -6.14 16.16 o 1 10 1 101.17 74.61 27.29 o 2 10 1 91.44 122.13 24.23 o 3 10 1 363.46 303.79 37.93 o 4 10 1 288.44 300.27 31.42 o 5 10 1 265.26 255.65 33.72 o 6 10 1 1.07 50.81 36.23 o 7 10 1 12.44 105.67 38.32 o 8 10 1 2.84 118.89 50.74 o 9 10 1 13.87 233.76 62.98 o -9 11 1 44.11 149.84 161.27 o -8 11 1 174.19 221.07 56.55 o -7 11 1 2.98 21.85 42.24 o -6 11 1 201.35 226.80 43.88 o -5 11 1 32.45 73.68 37.30 o -4 11 1 1972.01 2114.40 134.16 o -3 11 1 513.74 498.76 38.86 o -2 11 1 8.16 18.34 34.20 o -1 11 1 855.36 801.14 115.77 o 0 11 1 469.40 415.14 48.52 o 1 11 1 340.99 329.61 31.97 o 2 11 1 5.68 53.08 24.34 o 3 11 1 1.45 21.01 40.96 o 4 11 1 1002.22 1062.88 50.05 o 5 11 1 130.97 148.04 34.97 o 6 11 1 110.59 101.36 46.62 o 7 11 1 225.61 362.16 48.14 o 8 11 1 1.36 71.88 53.32 o -8 12 1 106.31 93.10 48.98 o -7 12 1 1584.47 1631.71 87.16 o -6 12 1 906.46 937.41 62.46 o -5 12 1 16.06 71.02 36.62 o -4 12 1 1447.51 1449.28 77.88 o -3 12 1 2423.17 2358.48 91.85 o -2 12 1 897.21 845.51 65.15 o -1 12 1 476.27 445.17 37.53 o 0 12 1 2068.86 2038.94 81.70 o 1 12 1 843.03 863.54 42.17 o 2 12 1 1294.10 1173.38 55.23 o 3 12 1 4448.12 4596.42 143.56 o 4 12 1 738.10 735.79 44.80 o 5 12 1 2.54 10.76 33.05 o 6 12 1 1630.90 1717.72 81.03 o 7 12 1 58.07 20.15 49.48 o -7 13 1 28.37 41.48 46.16 o -6 13 1 90.81 68.93 40.01 o -5 13 1 96.49 124.40 39.62 o -4 13 1 706.13 669.12 43.52 o -3 13 1 482.91 450.85 40.34 o -2 13 1 229.42 154.39 36.75 o -1 13 1 768.60 776.84 63.91 o 0 13 1 91.18 164.50 32.36 o 1 13 1 236.19 246.85 41.18 o 2 13 1 106.36 148.33 37.97 o 3 13 1 7.00 64.98 35.03 o 4 13 1 484.80 451.69 245.87 o 5 13 1 146.74 185.02 43.01 o 6 13 1 1.67 -46.76 46.76 o 7 13 1 348.66 252.94 60.77 o -6 14 1 145.73 166.82 47.62 o -5 14 1 201.42 255.60 53.54 o -4 14 1 0.56 22.28 44.55 o -3 14 1 120.25 102.37 41.20 o -2 14 1 185.49 186.50 40.28 o -1 14 1 219.06 262.46 41.86 o 0 14 1 4.59 2.27 35.76 o 1 14 1 280.12 275.09 41.81 o 2 14 1 415.68 387.85 108.11 o 3 14 1 111.93 69.18 35.64 o 4 14 1 353.27 305.25 41.95 o 5 14 1 5.26 76.78 43.63 o 6 14 1 110.14 52.52 73.84 o -5 15 1 1.00 108.95 47.65 o -4 15 1 1.22 -4.40 43.30 o -3 15 1 12.23 37.83 39.43 o -2 15 1 0.48 -18.04 40.85 o -1 15 1 7.80 9.97 38.63 o 0 15 1 152.88 182.39 44.06 o 1 15 1 1.73 28.92 40.39 o 2 15 1 94.16 70.82 47.06 o 3 15 1 4.74 -24.79 47.20 o 4 15 1 77.62 38.84 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