#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:11 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181060 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214050.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_2214050_Fobs loop_ _publ_author_name 'Zhou, H.' 'Ren, X.-M.' _publ_section_title ; Bis[1-(4-iodobenzyl)pyridinium] bis(maleonitriledithiolato)nickelate(II) ; _journal_coeditor_code BH2107 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1932 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.889 _cell_angle_gamma 90.000 _cell_length_a 12.7723 _cell_length_b 10.4489 _cell_length_c 13.7585 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.7501 _cod_data_source_file bh2107Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.66 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 33391.28 31570.79 266.60 o 4 0 0 17893.31 17467.68 264.53 o 6 0 0 14155.53 15388.57 802.92 o 8 0 0 1438.82 1513.64 111.00 o 10 0 0 5394.93 5613.87 195.54 o 12 0 0 3797.73 4102.13 242.33 o 14 0 0 236.74 151.25 73.65 o 16 0 0 246.97 446.48 124.07 o 1 1 0 0.69 4.69 2.34 o 2 1 0 3603.66 3731.15 116.10 o 3 1 0 29.06 29.45 6.14 o 4 1 0 17278.50 17826.39 783.50 o 5 1 0 9971.29 9972.26 185.71 o 6 1 0 15.96 5.96 8.20 o 7 1 0 11626.58 11768.30 346.83 o 8 1 0 8661.85 8909.49 154.54 o 9 1 0 243.75 184.72 82.15 o 10 1 0 213.71 238.90 36.36 o 11 1 0 620.37 695.30 59.09 o 12 1 0 2001.02 1962.78 116.36 o 13 1 0 6.75 6.12 30.39 o 14 1 0 635.31 662.26 91.61 o 15 1 0 237.82 293.01 73.94 o 16 1 0 0.16 -9.34 41.69 o 0 2 0 21002.81 20910.05 211.83 o 1 2 0 16211.08 16115.87 691.79 o 2 2 0 1500.97 1612.94 46.25 o 3 2 0 39417.57 37241.88 1370.73 o 4 2 0 2139.76 2057.69 76.39 o 5 2 0 345.15 401.37 21.11 o 6 2 0 6500.81 6539.16 104.88 o 7 2 0 1553.85 1500.88 53.61 o 8 2 0 462.16 447.95 31.77 o 9 2 0 1996.56 2055.80 143.44 o 10 2 0 720.51 711.28 56.38 o 11 2 0 275.71 290.53 43.81 o 12 2 0 25.17 24.30 23.00 o 13 2 0 2.98 -6.91 23.36 o 14 2 0 226.94 186.14 57.62 o 15 2 0 648.30 868.27 108.12 o 16 2 0 131.64 97.43 54.18 o 1 3 0 12308.49 12672.78 487.65 o 2 3 0 274.45 350.35 36.74 o 3 3 0 1356.11 1475.48 54.49 o 4 3 0 9230.37 9882.91 408.23 o 5 3 0 636.31 593.00 21.57 o 6 3 0 82.78 82.74 12.19 o 7 3 0 818.93 905.79 53.54 o 8 3 0 2604.27 2690.02 91.44 o 9 3 0 260.42 290.48 50.71 o 10 3 0 1219.65 1282.91 73.08 o 11 3 0 3117.89 3280.48 120.09 o 12 3 0 277.38 337.33 51.70 o 13 3 0 816.92 851.43 82.29 o 14 3 0 0.47 -13.06 25.94 o 15 3 0 2.52 -11.40 37.24 o 0 4 0 16363.12 16212.89 254.98 o 1 4 0 98.08 99.78 15.21 o 2 4 0 2621.68 2798.71 87.22 o 3 4 0 1301.26 1307.92 85.13 o 4 4 0 20448.12 20167.04 774.37 o 5 4 0 2267.26 2263.16 107.55 o 6 4 0 7347.84 7396.38 339.03 o 7 4 0 1064.32 1086.31 56.42 o 8 4 0 659.98 662.86 50.54 o 9 4 0 1869.28 1839.88 82.88 o 10 4 0 130.70 115.03 29.92 o 11 4 0 88.63 57.22 27.60 o 12 4 0 25.97 19.74 24.95 o 13 4 0 207.53 266.82 51.04 o 14 4 0 22.82 35.34 32.46 o 15 4 0 60.18 80.05 40.15 o 1 5 0 35.56 38.54 11.87 o 2 5 0 13366.64 13681.40 303.51 o 3 5 0 6024.56 6294.60 293.24 o 4 5 0 10953.14 11498.47 559.15 o 5 5 0 1375.64 1363.46 58.35 o 6 5 0 1689.32 1679.96 116.03 o 7 5 0 9.53 11.37 11.53 o 8 5 0 7616.29 7565.38 259.54 o 9 5 0 349.35 352.15 39.05 o 10 5 0 863.70 821.15 65.82 o 11 5 0 283.21 305.05 48.71 o 12 5 0 366.50 439.30 58.20 o 13 5 0 5.73 7.26 27.51 o 14 5 0 380.46 374.48 79.17 o 15 5 0 1.13 -34.03 50.62 o 0 6 0 11606.62 11993.12 271.58 o 1 6 0 1052.65 1039.53 47.70 o 2 6 0 2910.08 2831.27 125.99 o 3 6 0 2306.57 2298.69 110.59 o 4 6 0 1300.54 1334.01 103.78 o 5 6 0 169.09 180.27 28.09 o 6 6 0 3185.40 3424.45 181.49 o 7 6 0 193.39 213.06 34.19 o 8 6 0 33.40 68.60 19.89 o 9 6 0 71.22 65.83 21.80 o 10 6 0 4028.36 4273.34 211.32 o 11 6 0 138.52 113.43 34.88 o 12 6 0 775.00 702.95 93.02 o 13 6 0 0.38 -21.01 28.81 o 14 6 0 92.15 40.89 39.90 o 1 7 0 575.80 537.30 38.90 o 2 7 0 4507.13 4514.07 123.94 o 3 7 0 1313.12 1368.83 97.28 o 4 7 0 222.21 249.94 33.01 o 5 7 0 4685.19 4919.56 239.47 o 6 7 0 1346.19 1387.58 108.85 o 7 7 0 772.07 761.65 56.85 o 8 7 0 432.92 397.27 42.72 o 9 7 0 476.84 411.64 45.40 o 10 7 0 11.20 8.33 21.54 o 11 7 0 68.39 86.46 39.67 o 12 7 0 14.75 5.95 28.30 o 13 7 0 15.14 26.64 34.13 o 0 8 0 1464.89 1420.22 80.41 o 1 8 0 18.03 28.32 16.97 o 2 8 0 1299.47 1349.42 64.87 o 3 8 0 264.98 319.94 48.22 o 4 8 0 113.99 98.97 24.90 o 5 8 0 1123.90 1172.87 117.31 o 6 8 0 391.73 374.74 44.06 o 7 8 0 637.93 671.10 52.45 o 8 8 0 68.79 48.63 30.78 o 9 8 0 1068.96 1027.34 79.23 o 10 8 0 63.65 49.30 26.71 o 11 8 0 9.17 3.18 23.72 o 12 8 0 130.09 132.86 49.55 o 1 9 0 913.65 930.62 70.20 o 2 9 0 848.13 965.36 59.14 o 3 9 0 0.81 2.83 13.86 o 4 9 0 593.58 546.81 52.35 o 5 9 0 9.24 4.47 14.22 o 6 9 0 120.15 118.73 32.50 o 7 9 0 304.81 324.18 62.91 o 8 9 0 68.08 73.15 32.38 o 9 9 0 9.13 11.80 22.55 o 10 9 0 23.01 31.08 30.30 o 11 9 0 45.19 30.48 28.43 o 12 9 0 1.99 -28.42 42.95 o 0 10 0 10.60 17.02 23.49 o 1 10 0 46.41 37.05 18.35 o 2 10 0 0.16 -16.09 16.09 o 3 10 0 54.61 59.61 26.81 o 4 10 0 698.39 841.77 67.20 o 5 10 0 12.75 12.37 21.54 o 6 10 0 1009.60 1117.34 95.68 o 7 10 0 5.51 -2.01 21.48 o 8 10 0 181.00 151.35 40.65 o 9 10 0 8.29 -4.82 25.37 o 10 10 0 274.00 253.70 68.26 o 11 10 0 2.17 -14.52 41.49 o 1 11 0 666.61 628.78 61.64 o 2 11 0 697.67 699.63 64.10 o 3 11 0 4.81 7.84 22.84 o 4 11 0 436.57 466.19 57.87 o 5 11 0 14.43 1.22 23.72 o 6 11 0 300.32 380.04 73.10 o 7 11 0 247.71 300.82 67.79 o 8 11 0 146.45 166.71 61.20 o 9 11 0 41.17 27.05 36.59 o 4 12 0 43.05 29.46 45.23 o 5 12 0 227.03 216.85 60.31 o 6 12 0 3.95 -12.53 33.87 o 7 12 0 15.87 5.03 35.88 o 8 12 0 134.87 134.40 59.99 o -15 0 1 246.05 226.14 88.59 o -13 0 1 98.26 131.12 65.98 o -11 0 1 1310.85 1392.81 88.93 o -9 0 1 480.99 491.63 50.53 o -7 0 1 3511.35 3510.35 103.39 o -5 0 1 14102.00 14541.71 511.94 o -3 0 1 29620.88 28721.23 713.39 o -1 0 1 193.00 193.78 15.15 o 1 0 1 322.37 437.51 20.63 o 3 0 1 25919.25 25195.38 298.76 o 5 0 1 9750.55 9682.30 231.75 o 7 0 1 17169.42 16485.72 357.89 o 9 0 1 4022.99 4242.74 289.01 o 11 0 1 144.30 168.05 64.94 o 13 0 1 199.23 197.51 78.01 o 15 0 1 4.26 -14.52 49.79 o -16 1 1 56.30 62.11 50.85 o -15 1 1 24.04 32.71 41.83 o -14 1 1 32.82 28.37 36.65 o -13 1 1 258.06 266.21 60.62 o -12 1 1 463.41 452.48 52.50 o -11 1 1 231.68 271.41 40.99 o -10 1 1 2596.60 2646.15 78.53 o -9 1 1 267.99 316.94 30.08 o -8 1 1 5236.92 5104.77 269.96 o -7 1 1 5420.67 5436.19 109.74 o -6 1 1 43.65 55.12 12.88 o -5 1 1 9361.32 9640.04 286.20 o -4 1 1 11535.19 11871.13 394.24 o -3 1 1 818.06 861.30 29.42 o -2 1 1 3150.19 3190.74 38.61 o -1 1 1 11215.92 9119.03 2292.25 o 0 1 1 17689.97 17927.90 709.86 o 1 1 1 172.86 201.35 11.52 o 2 1 1 7955.58 8479.57 119.18 o 3 1 1 12371.37 11924.15 226.64 o 4 1 1 6.10 4.26 6.16 o 5 1 1 8714.01 8768.33 650.53 o 6 1 1 48.73 57.94 18.88 o 7 1 1 254.99 254.48 28.28 o 8 1 1 6.12 2.52 10.07 o 9 1 1 2098.29 2317.53 87.81 o 10 1 1 450.85 527.89 51.34 o 11 1 1 1967.73 2088.25 112.66 o 12 1 1 1087.73 1254.51 101.77 o 13 1 1 39.16 13.21 32.38 o 14 1 1 382.62 377.15 76.68 o 15 1 1 553.42 585.08 94.92 o 16 1 1 3.26 28.01 63.90 o -16 2 1 79.66 123.42 59.60 o -15 2 1 89.31 99.41 50.68 o -14 2 1 865.09 853.62 98.35 o -13 2 1 324.30 345.23 52.67 o -12 2 1 4043.29 4356.42 186.69 o -11 2 1 562.37 618.82 56.75 o -10 2 1 1169.71 1272.40 69.66 o -9 2 1 757.23 844.10 68.29 o -8 2 1 14079.61 13625.30 457.22 o -7 2 1 710.90 672.93 32.62 o -6 2 1 2657.83 2422.27 84.99 o -5 2 1 130.24 121.55 13.70 o -4 2 1 4316.97 4319.53 151.21 o -3 2 1 925.72 1016.59 41.75 o -2 2 1 28565.26 28663.27 535.61 o -1 2 1 13595.48 14457.91 413.36 o 0 2 1 19813.65 18760.29 936.32 o 1 2 1 1812.99 1949.56 122.90 o 2 2 1 3924.78 3868.20 190.16 o 3 2 1 2929.28 3038.82 66.40 o 4 2 1 17261.73 17476.46 435.76 o 5 2 1 35.76 24.93 8.27 o 6 2 1 788.22 807.12 33.40 o 7 2 1 3.71 7.33 8.91 o 8 2 1 6560.59 6411.18 197.20 o 9 2 1 30.01 20.80 23.90 o 10 2 1 972.29 1078.79 66.50 o 11 2 1 180.67 218.02 40.82 o 12 2 1 80.68 85.70 33.10 o 13 2 1 488.02 523.49 82.14 o 14 2 1 233.10 248.04 67.74 o 15 2 1 42.87 13.90 43.64 o -15 3 1 104.49 95.92 51.95 o -14 3 1 572.15 653.86 72.73 o -13 3 1 5.07 14.86 25.46 o -12 3 1 17.14 6.60 21.06 o -11 3 1 108.86 169.96 36.10 o -10 3 1 953.94 962.10 64.32 o -9 3 1 168.38 159.83 30.38 o -8 3 1 230.51 208.11 31.41 o -7 3 1 987.06 914.20 52.02 o -6 3 1 19461.07 18637.71 613.42 o -5 3 1 49.86 85.94 10.55 o -4 3 1 35992.91 35037.75 828.18 o -3 3 1 131.52 112.05 10.44 o -2 3 1 620.29 623.64 20.70 o -1 3 1 5952.86 4207.64 1554.19 o 0 3 1 15202.94 15517.20 331.74 o 1 3 1 185.30 239.31 13.53 o 2 3 1 512.01 479.57 51.81 o 3 3 1 878.67 1021.63 40.75 o 4 3 1 11377.30 11166.33 638.80 o 5 3 1 862.98 984.82 62.02 o 6 3 1 16843.83 16067.36 458.13 o 7 3 1 25.63 23.84 13.47 o 8 3 1 2773.27 2593.11 118.99 o 9 3 1 16.52 -0.96 13.42 o 10 3 1 131.26 108.62 30.35 o 11 3 1 165.71 188.57 39.49 o 12 3 1 420.44 382.74 54.37 o 13 3 1 24.33 25.05 28.75 o 14 3 1 0.11 -0.18 38.17 o 15 3 1 88.25 53.87 48.14 o -15 4 1 24.51 -0.85 36.13 o -14 4 1 173.09 176.00 46.61 o -13 4 1 92.49 52.30 29.57 o -12 4 1 963.47 986.56 75.56 o -11 4 1 2150.83 2202.40 99.87 o -10 4 1 107.81 84.09 27.12 o -9 4 1 2718.01 2760.16 98.80 o -8 4 1 2186.63 2089.87 88.56 o -7 4 1 26.80 24.50 11.74 o -6 4 1 3971.78 3990.42 139.13 o -5 4 1 1212.34 1199.88 45.50 o -4 4 1 1321.08 1525.15 40.46 o -3 4 1 26.63 16.35 8.69 o -2 4 1 18276.89 19027.14 1300.12 o -1 4 1 5400.18 5733.34 117.97 o 0 4 1 1212.63 1221.33 39.03 o 1 4 1 13112.77 13659.23 325.87 o 2 4 1 3152.20 3183.05 86.78 o 3 4 1 15747.42 15400.38 803.32 o 4 4 1 1892.73 1742.90 106.13 o 5 4 1 0.03 1.84 9.25 o 6 4 1 366.51 403.46 38.66 o 7 4 1 1912.10 1865.54 76.01 o 8 4 1 719.51 755.12 54.00 o 9 4 1 81.14 70.27 29.08 o 10 4 1 309.78 355.04 47.55 o 11 4 1 1806.36 1957.50 98.90 o 12 4 1 38.74 45.04 30.07 o 13 4 1 728.39 709.31 74.97 o 14 4 1 52.71 70.63 35.92 o 15 4 1 85.50 54.36 74.90 o -15 5 1 35.93 30.11 45.65 o -14 5 1 125.80 94.57 48.80 o -13 5 1 183.25 218.18 58.61 o -12 5 1 19.04 6.12 22.52 o -11 5 1 123.89 103.01 33.36 o -10 5 1 392.83 435.16 50.52 o -9 5 1 164.65 156.25 31.89 o -8 5 1 193.71 193.30 27.88 o -7 5 1 960.47 1033.32 48.72 o -6 5 1 12.87 9.06 8.60 o -5 5 1 331.45 331.50 34.22 o -4 5 1 1975.60 1859.54 92.71 o -3 5 1 1294.38 1319.77 71.09 o -2 5 1 443.44 516.41 49.30 o -1 5 1 8216.59 8323.07 117.79 o 0 5 1 897.61 952.10 39.37 o 1 5 1 3157.76 3212.66 61.26 o 2 5 1 2022.55 2049.32 46.92 o 3 5 1 3391.35 3277.13 121.10 o 4 5 1 2082.09 2171.88 151.24 o 5 5 1 2891.21 2799.88 161.46 o 6 5 1 1122.21 1111.31 58.44 o 7 5 1 342.69 317.95 39.40 o 8 5 1 98.71 95.56 25.90 o 9 5 1 1678.16 1691.21 84.47 o 10 5 1 829.22 903.10 69.12 o 11 5 1 841.98 804.58 72.42 o 12 5 1 279.39 286.08 51.36 o 13 5 1 8.24 7.28 27.04 o 14 5 1 0.34 -12.70 28.45 o 15 5 1 221.80 263.90 108.51 o -14 6 1 45.27 37.08 41.53 o -13 6 1 36.80 0.48 36.64 o -12 6 1 160.38 172.93 51.15 o -11 6 1 138.37 162.58 46.56 o -10 6 1 191.94 178.77 37.39 o -9 6 1 21.29 6.39 14.35 o -8 6 1 1177.01 1192.95 59.41 o -7 6 1 2.09 -0.10 11.28 o -6 6 1 1.89 -7.00 9.34 o -5 6 1 4083.39 4258.76 126.16 o -4 6 1 187.99 194.24 23.51 o -3 6 1 7484.56 7472.04 260.32 o -2 6 1 226.88 181.02 24.04 o -1 6 1 0.87 9.29 8.45 o 0 6 1 183.53 162.92 19.61 o 1 6 1 1146.58 1123.23 40.57 o 2 6 1 498.85 553.46 28.58 o 3 6 1 81.80 74.89 18.72 o 4 6 1 3064.12 3217.45 161.14 o 5 6 1 1200.02 1239.12 91.37 o 6 6 1 419.91 340.03 40.23 o 7 6 1 2865.27 2826.88 100.51 o 8 6 1 481.04 482.58 50.79 o 9 6 1 1188.89 1123.83 72.13 o 10 6 1 355.71 382.90 46.25 o 11 6 1 20.74 13.68 24.34 o 12 6 1 38.17 42.01 30.75 o 13 6 1 417.03 371.95 83.17 o 14 6 1 32.43 67.86 52.64 o -14 7 1 0.03 -14.73 54.98 o -13 7 1 1.64 -8.64 29.40 o -12 7 1 532.24 520.83 84.86 o -11 7 1 82.24 57.50 60.89 o -10 7 1 2062.37 2063.65 121.60 o -9 7 1 90.62 95.63 30.17 o -8 7 1 2033.25 2155.75 81.33 o -7 7 1 73.35 64.70 20.35 o -6 7 1 920.45 1005.54 75.67 o -5 7 1 1.50 2.28 10.58 o -4 7 1 323.22 337.52 31.43 o -3 7 1 20.24 19.48 11.65 o -2 7 1 462.23 487.97 33.43 o -1 7 1 4.45 10.55 10.04 o 0 7 1 7249.98 7230.66 130.03 o 1 7 1 2120.57 2144.88 60.92 o 2 7 1 6181.25 6298.27 219.17 o 3 7 1 43.58 32.66 19.88 o 4 7 1 660.89 648.42 46.98 o 5 7 1 1384.11 1390.86 68.56 o 6 7 1 83.94 99.56 26.19 o 7 7 1 86.42 75.36 24.95 o 8 7 1 83.39 64.47 25.68 o 9 7 1 788.26 856.11 123.75 o 10 7 1 466.42 531.44 54.63 o 11 7 1 91.23 63.61 33.64 o 12 7 1 246.41 228.33 63.69 o 13 7 1 8.59 -3.06 37.55 o -13 8 1 23.38 -11.00 36.09 o -12 8 1 192.08 167.61 55.06 o -11 8 1 16.75 5.92 24.56 o -10 8 1 0.06 9.65 23.85 o -9 8 1 59.18 47.01 26.89 o -8 8 1 437.45 468.13 55.44 o -7 8 1 342.43 310.25 53.42 o -6 8 1 604.01 663.48 57.94 o -5 8 1 465.27 539.25 42.18 o -4 8 1 241.63 256.74 30.56 o -3 8 1 507.58 565.09 39.89 o -2 8 1 4918.11 5134.58 104.69 o -1 8 1 1138.29 1201.56 50.97 o 0 8 1 37.48 30.70 11.64 o 1 8 1 285.08 271.47 35.18 o 2 8 1 5389.01 5526.33 174.89 o 3 8 1 144.98 159.40 29.72 o 4 8 1 1762.56 1641.47 91.95 o 5 8 1 71.76 84.56 25.73 o 6 8 1 95.07 103.96 28.98 o 7 8 1 852.50 898.74 78.69 o 8 8 1 136.38 128.16 33.90 o 9 8 1 247.40 303.56 43.39 o 10 8 1 102.33 74.82 33.41 o 11 8 1 106.01 101.44 38.01 o 12 8 1 0.14 -3.03 27.94 o -12 9 1 5.30 18.82 39.97 o -11 9 1 5.62 9.76 34.09 o -10 9 1 276.04 310.74 55.37 o -9 9 1 310.83 306.58 51.65 o -8 9 1 1.18 9.70 21.20 o -7 9 1 413.34 437.99 54.72 o -6 9 1 2225.89 2417.35 148.69 o -5 9 1 81.42 85.04 28.07 o -4 9 1 756.57 779.18 86.68 o -3 9 1 96.03 102.32 22.89 o -2 9 1 24.33 22.75 14.59 o -1 9 1 149.59 150.20 21.94 o 0 9 1 103.40 120.05 23.18 o 1 9 1 37.27 41.58 27.36 o 2 9 1 105.46 97.86 25.69 o 3 9 1 734.93 825.84 59.12 o 4 9 1 235.98 217.22 37.32 o 5 9 1 457.24 546.58 54.80 o 6 9 1 1635.62 1754.65 89.03 o 7 9 1 9.32 6.47 20.82 o 8 9 1 346.45 305.09 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