#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/77/2217792.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_2217792_Fobs loop_ _publ_author_name 'Jin, Shouwen' 'Wang, Daqi' 'Yu, Yan-lin' 'Luo, Guan-min' 'Ye, Yan-yan' _publ_section_title ; Poly[\m~4~-succinato-\m~2~-succinato-bis[diamminecopper(II)]] ; _journal_coeditor_code IM2043 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m448 _journal_page_last m449 _journal_volume 64 _journal_year 2008 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 124.515 _cell_angle_gamma 90.000 _cell_length_a 13.7610 _cell_length_b 7.3740 _cell_length_c 8.7090 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file im2043Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060610e in C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 219.42 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 3.40 8.89 1.89 o 4 0 0 3563.83 3129.02 96.58 o 6 0 0 9848.18 9716.86 294.18 o 8 0 0 171.61 161.85 12.46 o 10 0 0 2728.49 2805.69 93.03 o 12 0 0 661.85 653.52 30.85 o 1 1 0 4644.90 4668.06 69.99 o 3 1 0 5062.48 4858.22 294.77 o 5 1 0 1102.47 1172.89 47.08 o 7 1 0 6661.48 7315.63 137.84 o 9 1 0 3370.86 3432.92 129.63 o 11 1 0 0.74 0.76 5.78 o 13 1 0 869.14 843.16 26.73 o 0 2 0 48143.41 47314.28 1419.85 o 2 2 0 1250.62 1256.96 50.07 o 4 2 0 158.13 114.02 4.84 o 6 2 0 2587.21 2467.18 103.53 o 8 2 0 5.91 3.28 4.02 o 10 2 0 1207.89 1185.75 32.12 o 12 2 0 99.42 145.44 11.33 o 1 3 0 4752.96 4837.69 348.62 o 3 3 0 6767.65 6009.59 93.00 o 5 3 0 841.50 848.69 33.90 o 7 3 0 5126.38 4768.95 142.74 o 9 3 0 2730.54 2651.84 121.99 o 11 3 0 0.89 -4.53 5.00 o 0 4 0 32416.60 33789.09 1013.10 o 2 4 0 102.18 79.46 3.66 o 4 4 0 1282.62 1271.54 55.16 o 6 4 0 4465.35 4113.81 238.10 o 8 4 0 46.46 47.28 7.51 o 10 4 0 1544.38 1509.21 63.86 o 12 4 0 360.80 357.30 14.31 o 1 5 0 1007.74 1054.66 49.72 o 3 5 0 1268.42 1194.96 44.33 o 5 5 0 220.03 195.68 7.89 o 7 5 0 1956.40 1838.95 116.07 o 9 5 0 1001.34 992.62 59.28 o 11 5 0 8.56 6.74 5.62 o 0 6 0 7037.56 7603.60 232.57 o 2 6 0 3.42 3.73 2.73 o 4 6 0 298.73 297.50 11.47 o 6 6 0 727.49 746.46 41.94 o 8 6 0 0.37 -3.05 7.37 o 1 7 0 805.10 795.57 19.43 o 3 7 0 1245.46 1394.33 49.76 o 5 7 0 193.13 194.42 9.55 o 7 7 0 1152.84 1101.95 45.47 o 0 8 0 3286.88 2592.75 107.32 o 2 8 0 10.38 7.58 7.86 o 4 8 0 324.83 281.96 22.50 o -14 0 1 1212.31 1131.40 46.18 o -12 0 1 390.90 418.09 22.78 o -10 0 1 3288.97 3458.03 111.06 o -8 0 1 9403.19 9967.32 302.51 o -6 0 1 379.02 293.92 10.73 o -4 0 1 15449.89 14693.35 259.30 o -2 0 1 1458.90 1373.57 24.96 o 0 0 1 4206.81 4694.80 95.08 o 2 0 1 20140.82 20933.26 421.32 o 4 0 1 2911.96 3516.41 72.35 o 6 0 1 5824.81 5978.41 122.01 o 8 0 1 2077.83 2308.68 50.73 o 10 0 1 37.20 44.76 9.71 o 12 0 1 844.25 856.90 38.85 o -13 1 1 583.42 639.28 21.61 o -11 1 1 712.31 742.89 22.16 o -9 1 1 89.42 70.59 8.79 o -7 1 1 7256.35 7312.38 137.32 o -5 1 1 2897.47 2785.61 43.49 o -3 1 1 809.35 802.09 13.11 o -1 1 1 14346.04 15710.41 254.24 o 1 1 1 9367.91 10227.04 136.92 o 3 1 1 5035.27 5187.41 143.82 o 5 1 1 181.82 130.44 7.21 o 7 1 1 0.68 -0.71 3.93 o 9 1 1 2116.53 2251.76 55.14 o 11 1 1 246.11 242.60 13.16 o -12 2 1 444.04 448.84 16.99 o -10 2 1 983.34 949.63 22.89 o -8 2 1 4511.94 4333.01 126.91 o -6 2 1 10.93 5.91 2.49 o -4 2 1 1022.18 788.84 13.45 o -2 2 1 200.38 212.34 4.92 o 0 2 1 265.65 232.89 4.11 o 2 2 1 1927.07 1768.43 38.99 o 4 2 1 461.96 469.97 18.31 o 6 2 1 2009.12 1989.26 73.22 o 8 2 1 373.96 444.26 19.94 o 10 2 1 4.50 -1.10 3.91 o 12 2 1 319.77 408.59 38.98 o -13 3 1 582.37 589.71 24.38 o -11 3 1 759.67 777.54 28.91 o -9 3 1 3.00 -1.33 4.44 o -7 3 1 5820.96 5452.79 259.15 o -5 3 1 2341.61 2199.38 69.17 o -3 3 1 30.13 45.49 2.18 o -1 3 1 15016.94 14994.29 272.73 o 1 3 1 6338.05 6303.03 302.86 o 3 3 1 4790.50 4479.93 195.95 o 5 3 1 659.91 510.83 30.21 o 7 3 1 1.46 -1.58 3.67 o 9 3 1 1867.10 1894.70 41.38 o 11 3 1 315.94 324.56 11.75 o -12 4 1 194.05 171.68 16.06 o -10 4 1 1642.25 1580.56 105.90 o -8 4 1 4267.08 3831.45 87.60 o -6 4 1 141.81 159.74 8.17 o -4 4 1 5031.22 4714.52 63.25 o -2 4 1 1048.46 928.87 18.45 o 0 4 1 2308.32 2258.03 109.62 o 2 4 1 6712.44 6358.82 196.71 o 4 4 1 483.86 477.68 35.22 o 6 4 1 2416.15 2347.82 105.30 o 8 4 1 1130.53 1126.97 52.58 o 10 4 1 22.04 12.74 4.77 o -11 5 1 322.58 324.03 13.04 o -9 5 1 1.49 -3.00 4.14 o -7 5 1 1777.29 1760.22 104.72 o -5 5 1 611.00 629.34 39.34 o -3 5 1 34.56 24.38 3.05 o -1 5 1 3082.77 3185.00 76.33 o 1 5 1 1262.08 1299.17 26.25 o 3 5 1 1590.38 1546.80 42.04 o 5 5 1 179.43 171.94 15.17 o 7 5 1 16.60 9.78 4.46 o 9 5 1 763.38 698.06 62.57 o -10 6 1 335.45 315.25 12.80 o -8 6 1 1283.91 1305.08 87.83 o -6 6 1 46.66 54.85 5.56 o -4 6 1 893.93 963.27 70.28 o -2 6 1 81.34 77.39 4.45 o 0 6 1 439.95 475.78 25.30 o 2 6 1 1283.30 1358.06 29.23 o 4 6 1 25.36 21.87 4.29 o 6 6 1 666.52 630.15 25.33 o 8 6 1 188.97 157.41 9.50 o -7 7 1 1245.88 1308.11 124.43 o -5 7 1 587.88 628.00 22.12 o -3 7 1 32.65 42.04 5.02 o -1 7 1 2603.93 2824.49 127.34 o 1 7 1 718.80 764.75 73.62 o 3 7 1 1190.20 1315.24 226.09 o 5 7 1 453.77 513.76 57.77 o 7 7 1 3.32 6.98 7.00 o -6 8 1 96.65 93.12 9.85 o -4 8 1 799.03 802.12 47.63 o -2 8 1 82.96 100.60 13.50 o 0 8 1 257.83 288.03 19.66 o 2 8 1 1005.68 1198.29 312.16 o 4 8 1 40.40 49.82 11.37 o -14 0 2 1571.98 1584.24 58.72 o -12 0 2 591.10 596.36 26.64 o -10 0 2 160.06 142.24 11.37 o -8 0 2 7541.93 7744.04 183.87 o -6 0 2 5635.71 5764.15 124.86 o -4 0 2 2320.30 2253.26 54.08 o -2 0 2 10037.27 10336.43 208.32 o 0 0 2 3512.73 3762.60 77.16 o 2 0 2 14878.56 16191.98 324.94 o 4 0 2 3154.06 3253.15 67.79 o 6 0 2 273.88 296.80 17.52 o 8 0 2 5428.00 5469.42 172.90 o 10 0 2 512.52 483.17 26.31 o -13 1 2 27.27 36.17 9.61 o -11 1 2 30.55 38.40 5.13 o -9 1 2 4513.62 4290.82 82.60 o -7 1 2 2709.38 2639.67 41.97 o -5 1 2 2508.03 2157.81 30.18 o -3 1 2 6.23 12.14 2.76 o -1 1 2 8159.69 9089.47 129.57 o 1 1 2 7608.02 8183.32 116.80 o 3 1 2 21.57 19.29 3.86 o 5 1 2 1743.20 1824.13 54.67 o 7 1 2 1191.00 1256.09 25.30 o 9 1 2 1031.86 1046.77 34.42 o 11 1 2 180.10 217.36 20.22 o -14 2 2 656.41 693.07 66.63 o -12 2 2 124.88 134.68 10.77 o -10 2 2 9.98 5.87 3.93 o -8 2 2 2149.40 2022.89 34.73 o -6 2 2 1199.26 1051.58 17.77 o -4 2 2 296.72 265.54 5.18 o -2 2 2 42.93 72.80 3.22 o 0 2 2 85.47 79.69 2.46 o 2 2 2 4765.12 5170.27 120.24 o 4 2 2 295.07 325.07 55.48 o 6 2 2 464.32 535.26 18.17 o 8 2 2 2953.26 3154.16 68.16 o 10 2 2 35.57 50.88 8.44 o -13 3 2 9.92 5.34 5.44 o -11 3 2 73.23 78.62 6.81 o -9 3 2 3655.54 3408.85 121.44 o -7 3 2 1786.33 1724.83 53.61 o -5 3 2 4739.89 4523.14 129.13 o -3 3 2 282.52 235.02 14.65 o -1 3 2 6735.28 6745.62 81.22 o 1 3 2 7326.67 7283.14 182.49 o 3 3 2 0.14 0.77 2.21 o 5 3 2 1779.44 1831.95 51.58 o 7 3 2 1166.84 1149.51 36.70 o 9 3 2 679.39 678.19 21.01 o -12 4 2 416.18 407.70 32.58 o -10 4 2 47.55 40.03 5.36 o -8 4 2 3845.84 3618.62 147.33 o -6 4 2 2198.08 2043.39 41.18 o -4 4 2 1009.40 914.09 31.15 o -2 4 2 2962.37 2945.59 72.80 o 0 4 2 1098.32 1156.86 27.78 o 2 4 2 4442.05 4377.50 115.25 o 4 4 2 2176.96 2269.82 65.41 o 6 4 2 74.74 86.31 5.58 o 8 4 2 3029.20 2980.57 64.74 o -11 5 2 8.78 10.48 5.14 o -9 5 2 1690.38 1641.25 91.46 o -7 5 2 506.76 482.05 13.48 o -5 5 2 1516.73 1573.82 92.96 o -3 5 2 4.60 -1.69 2.32 o -1 5 2 1879.20 1970.28 34.31 o 1 5 2 1801.42 1768.82 45.02 o 3 5 2 6.40 6.80 3.09 o 5 5 2 657.43 678.99 37.54 o 7 5 2 354.28 326.26 24.12 o -10 6 2 5.88 6.06 5.99 o -8 6 2 872.67 826.74 60.54 o -6 6 2 373.16 401.08 22.66 o -4 6 2 175.21 157.82 15.53 o -2 6 2 507.54 542.65 26.74 o 0 6 2 119.44 118.08 7.96 o 2 6 2 1190.08 1310.53 119.03 o 4 6 2 355.51 379.05 38.31 o 6 6 2 100.77 94.05 8.04 o -9 7 2 1153.26 1170.36 114.49 o -7 7 2 286.00 281.77 25.32 o -5 7 2 1589.20 1580.04 55.39 o -3 7 2 126.26 120.37 9.79 o -1 7 2 923.36 1011.08 27.02 o 1 7 2 1707.63 1813.21 151.35 o 3 7 2 12.03 2.41 6.39 o 5 7 2 599.34 661.47 163.77 o -6 8 2 297.15 304.78 42.46 o -4 8 2 124.10 135.49 10.38 o -2 8 2 661.11 681.68 31.37 o 0 8 2 137.99 151.92 36.05 o 2 8 2 642.96 737.31 112.43 o -14 0 3 42.18 43.58 10.33 o -12 0 3 1475.71 1437.79 50.92 o -10 0 3 1295.96 1393.97 65.75 o -8 0 3 1469.54 1381.19 26.88 o -6 0 3 31829.97 30609.93 541.12 o -4 0 3 1486.68 1392.54 21.22 o -2 0 3 5482.15 5593.15 113.60 o 0 0 3 28748.01 30556.22 615.36 o 2 0 3 3.64 -4.58 5.38 o 4 0 3 3849.84 3874.49 81.18 o 6 0 3 2110.64 2193.75 48.70 o 8 0 3 465.66 452.19 25.10 o 10 0 3 1347.98 1369.27 55.17 o -15 1 3 741.12 788.48 24.66 o -13 1 3 2445.03 2500.00 51.77 o -11 1 3 1390.40 1464.80 31.51 o -9 1 3 1633.32 1483.80 29.19 o -7 1 3 5691.18 5531.45 85.07 o -5 1 3 4669.99 4724.04 61.04 o -3 1 3 6389.41 6530.30 211.44 o -1 1 3 855.21 948.96 16.37 o 1 1 3 5160.10 5677.97 82.02 o 3 1 3 6234.39 6457.03 107.91 o 5 1 3 1.09 4.83 3.38 o 7 1 3 2982.16 3248.16 79.14 o 9 1 3 633.90 658.41 23.04 o -14 2 3 13.07 9.94 5.50 o -12 2 3 355.07 346.52 11.66 o -10 2 3 338.48 326.98 10.41 o -8 2 3 404.56 389.82 13.59 o -6 2 3 11230.63 11835.86 221.01 o -4 2 3 44.36 56.23 2.39 o -2 2 3 1802.38 1709.37 103.30 o 0 2 3 8161.71 8669.23 123.85 o 2 2 3 373.92 418.63 8.50 o 4 2 3 1279.41 1432.51 27.88 o 6 2 3 381.90 402.80 17.57 o 8 2 3 574.72 621.90 33.32 o -13 3 3 2066.80 2099.19 72.27 o -11 3 3 1145.17 1025.10 52.46 o -9 3 3 1711.36 1613.70 54.92 o -7 3 3 3562.30 3483.75 81.17 o -5 3 3 2752.72 2828.18 78.70 o -3 3 3 6106.97 6221.09 272.83 o -1 3 3 9.34 9.97 1.87 o 1 3 3 4699.59 4860.07 65.99 o 3 3 3 5021.07 5345.45 167.67 o 5 3 3 3.95 -4.13 3.59 o 7 3 3 2571.20 2699.89 105.02 o 9 3 3 598.85 643.73 28.60 o -14 4 3 10.34 9.53 7.16 o -12 4 3 848.18 739.73 29.29 o -10 4 3 818.22 766.06 26.54 o -8 4 3 412.02 391.86 11.71 o -6 4 3 11394.26 12259.67 180.29 o -4 4 3 661.65 627.69 108.69 o -2 4 3 2451.47 2516.86 85.50 o 0 4 3 9595.67 9340.23 139.85 o 2 4 3 2.48 2.23 3.97 o 4 4 3 1838.63 1913.69 55.20 o 6 4 3 973.76 1002.04 35.17 o 8 4 3 215.29 218.21 12.95 o -13 5 3 951.78 906.99 61.82 o -11 5 3 477.91 450.77 36.71 o -9 5 3 533.80 576.70 53.45 o -7 5 3 1097.18 1141.93 50.04 o -5 5 3 928.02 879.59 49.68 o -3 5 3 1428.14 1350.68 40.62 o -1 5 3 53.82 55.18 7.63 o 1 5 3 1575.11 1552.72 56.62 o 3 5 3 1529.35 1630.91 39.83 o 5 5 3 5.22 4.89 5.84 o 7 5 3 1161.82 1167.66 53.90 o -10 6 3 134.67 147.10 11.06 o -8 6 3 58.35 59.45 7.89 o -6 6 3 2694.80 2706.02 95.72 o -4 6 3 47.12 46.73 5.72 o -2 6 3 684.00 686.62 49.14 o 0 6 3 1786.11 1845.70 43.59 o 2 6 3 63.61 56.91 7.70 o 4 6 3 593.86 601.25 59.08 o 6 6 3 107.07 119.59 11.91 o -9 7 3 554.55 565.86 38.02 o -7 7 3 820.98 784.13 23.34 o -5 7 3 520.65 488.15 22.95 o -3 7 3 1406.83 1477.02 83.09 o -1 7 3 9.83 14.01 6.01 o 1 7 3 862.28 914.31 93.36 o 3 7 3 1113.52 1272.21 83.12 o -6 8 3 1581.98 1503.56 53.41 o -4 8 3 101.63 92.49 9.71 o -2 8 3 438.46 458.68 26.29 o 0 8 3 1070.32 1119.07 85.41 o -16 0 4 777.04 787.39 34.97 o -14 0 4 3063.88 2696.19 89.62 o -12 0 4 29.67 26.19 5.89 o -10 0 4 5049.90 5025.27 91.75 o -8 0 4 2007.16 1836.74 34.78 o -6 0 4 1461.58 1397.57 26.57 o -4 0 4 14143.30 15295.41 306.69 o -2 0 4 1025.28 1126.62 31.54 o 0 0 4 8632.41 8737.91 177.77 o 2 0 4 2702.05 2753.50 59.24 o 4 0 4 897.15 963.65 24.45 o 6 0 4 1964.31 2045.93 71.59 o 8 0 4 539.75 600.53 30.47 o -15 1 4 0.24 -0.99 4.58 o -13 1 4 1850.36 1764.04 37.62 o -11 1 4 729.93 726.58 14.10 o -9 1 4 87.90 77.31 3.02 o -7 1 4 11000.25 10822.32 135.89 o -5 1 4 1298.03 1256.54 32.51 o -3 1 4 97.55 181.58 7.14 o -1 1 4 9698.01 10513.76 194.76 o 1 1 4 178.90 168.20 5.29 o 3 1 4 2688.08 2654.93 40.76 o 5 1 4 196.59 216.34 8.67 o 7 1 4 139.34 164.91 11.17 o -14 2 4 1657.82 1655.33 36.58 o -12 2 4 2.28 0.08 3.64 o -10 2 4 1599.01 1516.98 38.86 o -8 2 4 346.23 284.55 6.83 o -6 2 4 630.59 572.16 8.49 o -4 2 4 3400.37 3357.57 84.72 o -2 2 4 6.63 1.76 1.46 o 0 2 4 4012.18 4187.42 61.49 o 2 2 4 295.31 290.99 8.64 o 4 2 4 355.84 331.36 10.38 o 6 2 4 867.44 951.75 39.38 o 8 2 4 63.38 73.09 23.94 o -15 3 4 0.89 -3.22 6.03 o -13 3 4 1534.80 1488.21 86.45 o -11 3 4 678.16 670.97 33.03 o -9 3 4 120.02 104.24 4.58 o -7 3 4 8720.64 9324.12 314.78 o -5 3 4 1290.03 1347.60 49.81 o -3 3 4 64.98 61.37 3.79 o -1 3 4 7094.47 7079.82 327.36 o 1 3 4 112.77 120.94 13.68 o 3 3 4 2308.90 2318.21 52.57 o 5 3 4 320.22 354.67 18.43 o 7 3 4 111.96 120.19 10.09 o -14 4 4 1720.85 1655.74 47.47 o -12 4 4 32.87 30.33 9.19 o -10 4 4 2403.54 2538.90 128.05 o -8 4 4 1017.17 1007.05 23.10 o -6 4 4 888.00 856.08 36.61 o -4 4 4 5731.28 5888.08 235.70 o -2 4 4 291.07 297.69 8.37 o 0 4 4 3799.23 3862.35 65.54 o 2 4 4 1363.22 1422.36 35.09 o 4 4 4 400.49 395.89 25.96 o 6 4 4 1175.94 1112.95 75.95 o -13 5 4 605.68 627.41 45.02 o -11 5 4 250.61 231.54 12.60 o -9 5 4 59.59 58.60 7.62 o -7 5 4 2850.64 3030.44 89.62 o -5 5 4 237.94 237.45 26.15 o -3 5 4 111.82 102.15 8.43 o -1 5 4 2263.94 2430.38 54.82 o 1 5 4 159.40 165.55 10.24 o 3 5 4 923.07 882.38 48.83 o 5 5 4 69.13 67.99 9.33 o -10 6 4 559.06 664.13 58.89 o -8 6 4 132.80 125.00 7.62 o -6 6 4 296.10 269.03 20.70 o -4 6 4 1093.31 1118.01 175.36 o -2 6 4 0.21 -5.45 6.04 o 0 6 4 1261.11 1289.37 79.07 o 2 6 4 121.70 124.23 10.28 o 4 6 4 47.86 37.36 8.15 o -9 7 4 75.60 68.24 9.26 o -7 7 4 1644.71 1602.31 56.97 o -5 7 4 334.43 318.78 36.73 o -3 7 4 158.34 170.36 10.83 o -1 7 4 1835.87 1880.22 46.02 o 1 7 4 22.17 17.94 7.50 o -4 8 4 847.57 938.43 41.31 o -2 8 4 17.71 25.32 7.83 o -14 0 5 2657.63 2645.40 114.94 o -12 0 5 1028.52 1010.23 31.52 o -10 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