#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/03/2220305.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_2220305_Fobs loop_ _publ_author_name 'Farnum, Gregory A.' 'LaDuca, Robert L.' _publ_section_title ; Bis(dimethylmalonato-\k^2^O,O')bis[4-(4-pyridylamino-\kN^4^)pyridinium]nickel(II) hexahydrate ; _journal_coeditor_code PK2132 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1603 _journal_volume 64 _journal_year 2008 _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 97.956 _cell_angle_gamma 90.000 _cell_length_a 18.4283 _cell_length_b 8.0473 _cell_length_c 23.7311 _exptl_crystal_F_000 1624.00 _reflns_d_resolution_high 0.7547 _[local]_cod_data_source_file pk2132Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 400.83 _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 95296.59 97122.42 5543.67 o 4 0 0 16926.22 17978.80 788.73 o 6 0 0 253.40 338.83 30.12 o 8 0 0 36288.24 36384.90 1824.05 o 10 0 0 11948.03 12484.08 623.07 o 12 0 0 5586.14 5746.97 303.07 o 14 0 0 62.45 18.82 50.82 o 16 0 0 15.28 43.30 54.59 o 18 0 0 1022.66 1029.67 94.12 o 20 0 0 7363.14 6509.34 365.19 o 22 0 0 1251.48 1010.85 107.30 o 24 0 0 311.60 525.19 156.24 o 1 1 0 12347.38 13969.29 476.25 o 3 1 0 9223.56 11493.93 432.95 o 5 1 0 125.13 180.71 13.18 o 7 1 0 2538.32 2673.01 96.00 o 9 1 0 3050.77 1914.40 86.59 o 11 1 0 3224.50 2356.76 120.47 o 13 1 0 2229.00 2268.29 103.53 o 15 1 0 960.89 1012.73 69.65 o 17 1 0 344.79 442.36 45.18 o 19 1 0 2875.96 2983.60 131.77 o 21 1 0 3927.16 3683.86 257.89 o 23 1 0 36.78 216.48 128.00 o 0 2 0 1805.27 2418.88 90.36 o 2 2 0 6204.28 6187.45 214.59 o 4 2 0 16454.67 17543.96 602.37 o 6 2 0 13339.90 16235.70 451.78 o 8 2 0 3977.29 3533.26 120.47 o 10 2 0 4553.60 4225.99 135.53 o 12 2 0 6983.24 7175.71 293.65 o 14 2 0 304.98 267.30 43.30 o 16 2 0 463.78 453.66 60.24 o 18 2 0 2754.65 2740.77 152.47 o 20 2 0 749.01 815.08 103.53 o 22 2 0 1556.67 1524.74 150.59 o 1 3 0 8520.47 9189.88 240.95 o 3 3 0 6349.69 6087.68 201.42 o 5 3 0 4307.69 4643.88 143.06 o 7 3 0 1178.36 828.26 58.35 o 9 3 0 18898.47 19827.32 655.08 o 11 3 0 7682.06 8613.86 318.13 o 13 3 0 3090.90 2897.01 114.83 o 15 3 0 194.14 254.12 52.71 o 17 3 0 9139.45 7629.37 359.54 o 19 3 0 2722.98 2733.24 148.71 o 21 3 0 664.56 747.31 101.65 o 0 4 0 324.52 0.00 80.94 o 2 4 0 2431.02 2727.60 246.59 o 4 4 0 6763.38 6390.75 178.83 o 6 4 0 1317.43 1729.93 73.41 o 8 4 0 97.66 41.41 39.53 o 10 4 0 234.71 399.07 50.82 o 12 4 0 3919.82 4916.83 193.89 o 14 4 0 1050.75 975.08 79.06 o 16 4 0 5.50 0.00 54.59 o 18 4 0 12.10 54.59 65.88 o 20 4 0 36.46 0.00 80.94 o 1 5 0 16793.40 9082.58 284.24 o 3 5 0 5103.31 5634.02 171.30 o 5 5 0 737.93 705.90 48.94 o 7 5 0 873.82 161.89 65.88 o 9 5 0 2048.24 1746.87 199.53 o 11 5 0 872.87 732.25 71.53 o 13 5 0 79.90 0.00 62.12 o 15 5 0 409.64 350.13 52.71 o 17 5 0 1403.02 1441.92 94.12 o 19 5 0 2011.86 2238.17 154.36 o 0 6 0 1864.49 1321.44 73.41 o 2 6 0 46.66 15.06 28.24 o 4 6 0 429.37 246.59 35.77 o 6 6 0 1083.87 1044.73 60.24 o 8 6 0 7147.88 7151.24 242.83 o 10 6 0 1033.64 1076.73 67.77 o 12 6 0 8.19 47.06 50.82 o 14 6 0 1029.53 1033.44 80.94 o 16 6 0 18.48 111.06 80.94 o 18 6 0 993.36 1044.73 105.41 o 1 7 0 4.68 192.00 73.41 o 3 7 0 47.48 120.47 45.18 o 5 7 0 105.90 88.47 43.30 o 7 7 0 948.93 896.02 88.47 o 9 7 0 158.73 178.83 50.82 o 11 7 0 1.97 0.00 58.35 o 13 7 0 15.93 50.82 62.12 o 15 7 0 681.37 606.13 77.18 o 17 7 0 21.76 0.00 178.83 o 0 8 0 3912.11 4026.45 293.65 o 2 8 0 92.18 114.83 75.30 o 4 8 0 162.64 43.30 103.53 o 6 8 0 1245.38 903.55 124.24 o 8 8 0 483.42 397.19 97.88 o 10 8 0 2447.04 2577.01 160.00 o 12 8 0 2516.15 2725.71 154.36 o 14 8 0 966.12 1281.91 176.95 o 1 9 0 21.07 60.24 65.88 o 3 9 0 342.26 250.36 77.18 o 5 9 0 2.05 0.00 289.89 o 7 9 0 3.64 0.00 92.24 o 9 9 0 311.56 240.95 169.42 o 11 9 0 13.43 265.42 176.95 o 0 10 0 562.40 830.14 141.18 o 2 10 0 1670.67 1415.56 120.47 o 4 10 0 97.39 67.77 144.94 o 6 10 0 11.39 0.00 148.71 o -23 1 1 528.49 502.60 80.94 o -21 1 1 1440.41 1959.58 158.12 o -19 1 1 1042.40 1185.91 80.94 o -17 1 1 187.66 205.18 37.65 o -15 1 1 1843.07 1590.63 79.06 o -13 1 1 31.36 11.29 24.47 o -11 1 1 3307.73 3250.90 141.18 o -9 1 1 60.09 33.88 16.94 o -7 1 1 894.65 884.73 32.00 o -5 1 1 10694.51 10601.68 321.89 o -3 1 1 66946.23 73978.31 2716.30 o -1 1 1 40687.70 46943.29 1573.69 o 1 1 1 8384.05 8621.39 237.18 o 3 1 1 5725.43 6034.97 199.53 o 5 1 1 8793.96 8293.85 208.95 o 7 1 1 42373.09 45499.49 1180.26 o 9 1 1 17624.38 16983.01 547.78 o 11 1 1 17910.72 19217.42 726.61 o 13 1 1 1418.62 1347.80 65.88 o 15 1 1 1750.78 1581.22 80.94 o 17 1 1 739.23 653.19 54.59 o 19 1 1 2395.31 2437.71 139.30 o 21 1 1 349.33 408.48 150.59 o 23 1 1 233.68 107.30 259.77 o -22 2 1 1405.36 1438.15 165.65 o -20 2 1 3072.88 2580.77 160.00 o -18 2 1 4120.01 4385.99 229.65 o -16 2 1 4678.84 3762.92 171.30 o -14 2 1 6164.66 5833.56 250.36 o -12 2 1 5966.10 6575.22 280.48 o -10 2 1 12598.15 12866.20 476.25 o -8 2 1 2359.49 2609.01 90.36 o -6 2 1 14174.24 13560.81 387.77 o -4 2 1 4640.29 4779.41 152.47 o -2 2 1 60567.36 66283.06 1995.34 o 0 2 1 2111.96 2149.70 62.12 o 2 2 1 4068.75 4269.28 150.59 o 4 2 1 5406.76 4402.93 131.77 o 6 2 1 7527.01 8305.15 239.06 o 8 2 1 376.83 180.71 16.94 o 10 2 1 7340.10 7565.36 276.71 o 12 2 1 573.30 566.60 48.94 o 14 2 1 747.24 747.31 56.47 o 16 2 1 4124.10 4696.59 192.00 o 18 2 1 1143.23 1114.38 96.00 o 20 2 1 2598.95 2727.60 163.77 o -21 3 1 12.39 26.35 64.00 o -19 3 1 302.88 261.65 75.30 o -17 3 1 2001.28 2136.52 144.94 o -15 3 1 239.61 227.77 64.00 o -13 3 1 3685.01 1810.87 129.89 o -11 3 1 433.43 329.42 45.18 o -9 3 1 14.41 43.30 32.00 o -7 3 1 2317.34 3168.08 109.18 o -5 3 1 88.73 30.12 13.18 o -3 3 1 1772.23 1308.27 65.88 o -1 3 1 530.91 604.25 22.59 o 1 3 1 3026.73 3275.38 96.00 o 3 3 1 2650.02 2637.24 118.59 o 5 3 1 360.03 378.36 24.47 o 7 3 1 3542.68 3772.33 114.83 o 9 3 1 171.47 240.95 30.12 o 11 3 1 168.65 124.24 37.65 o 13 3 1 170.31 107.30 54.59 o 15 3 1 3334.91 2545.00 118.59 o 17 3 1 4686.43 4655.17 252.24 o 19 3 1 495.54 611.78 99.77 o 21 3 1 610.12 536.48 82.83 o -20 4 1 2072.17 2038.64 126.12 o -18 4 1 1220.71 1315.80 96.00 o -16 4 1 115.22 64.00 43.30 o -14 4 1 924.70 1099.32 65.88 o -12 4 1 1157.99 907.32 80.94 o -10 4 1 12746.18 10964.98 393.42 o -8 4 1 6163.87 5144.60 178.83 o -6 4 1 798.78 525.19 41.41 o -4 4 1 40.27 71.53 20.71 o -2 4 1 6772.34 6368.16 261.65 o 0 4 1 1732.95 1904.99 65.88 o 2 4 1 31788.52 32595.63 909.20 o 4 4 1 1319.46 1758.16 84.71 o 6 4 1 2356.09 1396.74 107.30 o 8 4 1 10124.58 10639.32 355.77 o 10 4 1 1130.96 1114.38 67.77 o 12 4 1 6048.88 3107.84 184.48 o 14 4 1 260.63 359.54 58.35 o 16 4 1 1547.86 1878.63 97.88 o 18 4 1 341.92 295.54 96.00 o 20 4 1 459.26 1080.50 169.42 o -19 5 1 817.98 786.84 97.88 o -17 5 1 1080.68 1249.91 97.88 o -15 5 1 466.38 457.42 77.18 o -13 5 1 2932.72 2251.35 120.47 o -11 5 1 3218.39 2936.54 135.53 o -9 5 1 764.35 931.79 77.18 o -7 5 1 2601.05 2868.78 99.77 o -5 5 1 2818.68 3107.84 120.47 o -3 5 1 1017.97 788.73 45.18 o -1 5 1 2530.23 3407.14 143.06 o 1 5 1 3875.61 3700.80 160.00 o 3 5 1 704.33 937.44 60.24 o 5 5 1 180.65 222.12 32.00 o 7 5 1 5865.14 5191.66 304.95 o 9 5 1 2431.05 3537.03 214.59 o 11 5 1 1378.85 1421.21 94.12 o 13 5 1 1606.44 1639.57 92.24 o 15 5 1 11.81 11.29 64.00 o 17 5 1 692.41 679.55 90.36 o 19 5 1 251.93 400.95 88.47 o -18 6 1 659.83 564.72 92.24 o -16 6 1 124.03 133.65 73.41 o -14 6 1 129.40 156.24 62.12 o -12 6 1 198.96 129.89 50.82 o -10 6 1 978.89 871.55 73.41 o -8 6 1 596.79 702.14 52.71 o -6 6 1 1628.50 1042.85 69.65 o -4 6 1 187.29 133.65 30.12 o -2 6 1 663.40 751.08 43.30 o 0 6 1 6802.38 6584.63 199.53 o 2 6 1 1523.03 1528.51 71.53 o 4 6 1 11075.02 11156.98 342.60 o 6 6 1 2570.36 2797.25 112.94 o 8 6 1 546.05 585.43 50.82 o 10 6 1 1269.35 1440.04 92.24 o 12 6 1 568.40 606.13 60.24 o 14 6 1 1082.20 1136.97 82.83 o 16 6 1 63.76 180.71 80.94 o 18 6 1 15.10 0.00 101.65 o -17 7 1 309.25 470.60 141.18 o -15 7 1 1892.80 1946.40 139.30 o -13 7 1 2783.95 2947.84 158.12 o -11 7 1 2361.31 2563.83 141.18 o -9 7 1 327.25 254.12 65.88 o -7 7 1 114.23 154.36 52.71 o -5 7 1 778.59 894.14 88.47 o -3 7 1 1458.34 1025.91 261.65 o -1 7 1 4747.09 3461.73 301.18 o 1 7 1 468.36 483.78 92.24 o 3 7 1 2145.52 2298.41 105.41 o 5 7 1 4194.41 3250.90 160.00 o 7 7 1 4937.32 4971.42 224.01 o 9 7 1 56.23 15.06 52.71 o 11 7 1 172.34 30.12 67.77 o 13 7 1 717.64 752.96 120.47 o 15 7 1 67.55 71.53 77.18 o 17 7 1 264.18 0.00 199.53 o -16 8 1 730.16 572.25 190.12 o -14 8 1 505.03 301.18 88.47 o -12 8 1 107.18 240.95 88.47 o -10 8 1 121.79 310.60 80.94 o -8 8 1 348.93 214.59 112.94 o -6 8 1 219.93 195.77 58.35 o -4 8 1 1159.34 1234.85 82.83 o -2 8 1 197.31 67.77 64.00 o 0 8 1 39.26 43.30 69.65 o 2 8 1 1.59 79.06 73.41 o 4 8 1 761.53 623.07 99.77 o 6 8 1 27.83 0.00 60.24 o 8 8 1 71.58 84.71 65.88 o 10 8 1 90.58 32.00 77.18 o 12 8 1 33.52 267.30 79.06 o 14 8 1 260.16 397.19 109.18 o -11 9 1 952.09 847.08 173.18 o -9 9 1 2587.57 2742.66 154.36 o -7 9 1 194.81 199.53 92.24 o -5 9 1 305.89 284.24 97.88 o -3 9 1 8.23 5.65 65.88 o -1 9 1 850.26 890.38 94.12 o 1 9 1 675.78 734.14 112.94 o 3 9 1 64.02 118.59 77.18 o 5 9 1 35.68 0.00 79.06 o 7 9 1 542.13 641.90 101.65 o 9 9 1 3015.99 2454.65 188.24 o 11 9 1 1499.77 1464.51 323.77 o -6 10 1 85.47 112.94 150.59 o -4 10 1 53.72 0.00 143.06 o -2 10 1 1129.33 1035.32 133.65 o 0 10 1 2314.48 2240.06 135.53 o 2 10 1 486.41 498.84 101.65 o 4 10 1 357.02 214.59 154.36 o -24 0 2 9.40 250.36 139.30 o -22 0 2 1072.53 762.37 116.71 o -20 0 2 7345.60 6170.51 453.66 o -18 0 2 1539.11 1396.74 156.24 o -16 0 2 424.80 559.07 67.77 o -14 0 2 2348.46 1481.45 111.06 o -12 0 2 3728.34 2823.60 133.65 o -10 0 2 1444.17 1125.68 75.30 o -8 0 2 28403.53 33939.67 1372.27 o -6 0 2 21385.76 24921.09 1091.79 o -4 0 2 38219.53 42570.47 1746.87 o -2 0 2 230.62 210.83 13.18 o 0 0 2 33466.13 36151.49 1549.21 o 2 0 2 23578.22 25602.52 1003.32 o 4 0 2 3709.43 3623.62 158.12 o 6 0 2 5360.86 4295.64 193.89 o 8 0 2 31619.26 24062.72 1157.68 o 10 0 2 20749.88 18716.70 1360.98 o 12 0 2 4174.46 2752.07 161.89 o 14 0 2 2604.17 2407.59 150.59 o 16 0 2 4776.44 4020.81 295.54 o 18 0 2 961.90 1206.62 86.59 o 20 0 2 1081.41 858.37 80.94 o 22 0 2 122.49 222.12 60.24 o -23 1 2 4.16 0.00 80.94 o -21 1 2 3520.66 3320.55 205.18 o -19 1 2 1211.47 1236.74 80.94 o -17 1 2 33.69 58.35 39.53 o -15 1 2 346.62 489.42 47.06 o -13 1 2 2.28 7.53 24.47 o -11 1 2 137.86 333.18 28.24 o -9 1 2 10506.82 13380.10 463.07 o -7 1 2 1785.84 1814.63 54.59 o -5 1 2 6489.40 6947.94 178.83 o -3 1 2 10442.12 12527.37 342.60 o -1 1 2 27276.02 31121.71 950.61 o 1 1 2 1628.89 1607.57 58.35 o 3 1 2 27432.57 28288.70 768.02 o 5 1 2 5304.82 5748.85 176.95 o 7 1 2 13296.51 13956.11 382.13 o 9 1 2 9225.60 9366.82 252.24 o 11 1 2 16.56 28.24 16.94 o 13 1 2 706.74 666.37 35.77 o 15 1 2 264.97 297.42 33.88 o 17 1 2 35.48 39.53 50.82 o 19 1 2 709.62 719.08 69.65 o 21 1 2 143.03 237.18 109.18 o 23 1 2 335.17 549.66 190.12 o -22 2 2 576.52 579.78 88.47 o -20 2 2 308.70 338.83 88.47 o -18 2 2 1130.94 1172.74 86.59 o -16 2 2 532.21 559.07 88.47 o -14 2 2 152.63 90.36 30.12 o -12 2 2 6003.65 6066.97 242.83 o -10 2 2 20007.29 20354.39 589.19 o -8 2 2 1808.42 1778.87 56.47 o -6 2 2 6241.54 7860.90 233.42 o -4 2 2 8942.46 8468.92 282.36 o -2 2 2 197.98 214.59 16.94 o 0 2 2 15834.53 18537.87 506.37 o 2 2 2 6858.46 8158.32 301.18 o 4 2 2 17.61 77.18 13.18 o 6 2 2 29422.37 32746.23 1035.32 o 8 2 2 1804.32 1844.75 65.88 o 10 2 2 8842.24 10163.08 329.42 o 12 2 2 6793.67 5684.85 208.95 o 14 2 2 4136.88 3207.61 148.71 o 16 2 2 7731.90 8083.02 348.24 o 18 2 2 4568.51 4547.88 195.77 o 20 2 2 7.20 111.06 88.47 o 22 2 2 718.89 1187.79 1010.85 o -21 3 2 143.39 284.24 107.30 o -19 3 2 563.97 722.84 82.83 o -17 3 2 1955.37 2008.52 112.94 o -15 3 2 6427.74 5884.38 242.83 o -13 3 2 11571.44 9613.42 400.95 o -11 3 2 10328.41 11817.71 395.30 o -9 3 2 16286.68 11243.57 423.54 o -7 3 2 1002.81 1012.73 43.30 o -5 3 2 2783.11 1995.34 71.53 o -3 3 2 28033.14 27703.28 758.61 o -1 3 2 2860.24 2795.36 75.30 o 1 3 2 672.15 1112.50 47.06 o 3 3 2 3037.21 3294.20 111.06 o 5 3 2 732.57 367.07 24.47 o 7 3 2 345.23 286.12 28.24 o 9 3 2 7946.49 7015.70 246.59 o 11 3 2 3405.35 3544.56 114.83 o 13 3 2 1677.43 1816.52 71.53 o 15 3 2 131.76 180.71 43.30 o 17 3 2 2531.07 2712.54 150.59 o 19 3 2 2492.55 2307.82 188.24 o 21 3 2 525.89 581.66 84.71 o -22 4 2 28.56 0.00 109.18 o -20 4 2 287.94 271.07 90.36 o -18 4 2 217.91 158.12 156.24 o -16 4 2 380.54 455.54 67.77 o -14 4 2 1.65 26.35 47.06 o -12 4 2 338.46 549.66 82.83 o -10 4 2 17.43 103.53 65.88 o -8 4 2 44.79 419.78 73.41 o -6 4 2 191.63 274.83 43.30 o -4 4 2 1045.93 1396.74 67.77 o -2 4 2 4368.97 4561.05 176.95 o 0 4 2 1203.92 1093.67 109.18 o 2 4 2 1334.59 1511.57 114.83 o 4 4 2 596.89 771.78 45.18 o 6 4 2 4250.10 4745.53 161.89 o 8 4 2 962.18 1103.09 79.06 o 10 4 2 185.15 0.00 67.77 o 12 4 2 2.98 276.71 64.00 o 14 4 2 1695.44 1496.51 97.88 o 16 4 2 60.73 0.00 71.53 o 18 4 2 1.98 0.00 62.12 o 20 4 2 353.37 180.71 97.88 o -19 5 2 2467.68 2390.65 143.06 o -17 5 2 206.28 193.89 65.88 o -15 5 2 23.29 0.00 48.94 o -13 5 2 2971.04 3403.38 146.83 o -11 5 2 11097.54 7185.12 374.60 o -9 5 2 3088.16 2895.13 114.83 o -7 5 2 32.59 18.82 30.12 o -5 5 2 923.76 1281.91 58.35 o -3 5 2 6963.40 7599.25 233.42 o -1 5 2 8525.26 8357.86 237.18 o 1 5 2 28068.01 28917.42 830.14 o 3 5 2 11422.66 12583.84 370.83 o 5 5 2 3743.94 2482.89 126.12 o 7 5 2 5835.81 5507.90 329.42 o 9 5 2 15645.40 14249.77 542.13 o 11 5 2 3489.79 3666.91 161.89 o 13 5 2 134.45 293.65 52.71 o 15 5 2 434.75 414.13 107.30 o 17 5 2 569.12 692.72 86.59 o 19 5 2 357.87 244.71 97.88 o -18 6 2 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