#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:39:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181270 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/48/2234840.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_2234840_Fobs loop_ _publ_author_name 'Wei, Han-Chang' 'Huang, Wan-Yun' 'Zhou, Xiang' 'Shi, Meng' 'Liang, Fu-Pei' _publ_section_title ; Bis[\m-N'-(adamantan-1-ylcarbonyl)-2-oxidobenzohydrazidato(3{-})]tetrapyridinetrinickel(II) dimethylformamide monosolvate monohydrate ; _journal_coeditor_code XU5481 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m619 _journal_page_last m620 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 62.061 _cell_angle_beta 72.261 _cell_angle_gamma 85.202 _cell_length_a 14.3496 _cell_length_b 14.8499 _cell_length_c 15.2256 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file xu5481Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AA in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.80 _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 2 0 0 2209.10 2696.05 32.22 o 3 0 0 4581.38 4525.69 42.50 o 4 0 0 1227.03 1070.58 16.25 o 5 0 0 90.72 76.93 8.88 o 6 0 0 553.23 521.68 17.85 o 7 0 0 1116.89 1111.81 20.57 o 8 0 0 4011.21 3812.07 46.47 o 9 0 0 160.73 139.10 9.91 o 10 0 0 229.77 222.44 12.69 o 11 0 0 68.33 50.63 9.18 o 12 0 0 3076.07 3203.42 48.56 o 13 0 0 5.69 15.25 11.33 o 14 0 0 41.92 48.88 13.78 o 15 0 0 2.26 -6.54 18.66 o 16 0 0 2282.01 2594.45 83.87 o -16 1 0 386.35 396.93 35.47 o -15 1 0 712.36 763.05 43.39 o -14 1 0 361.21 365.63 23.17 o -13 1 0 25.52 26.66 12.85 o -12 1 0 316.12 338.17 16.29 o -11 1 0 538.34 532.54 27.92 o -10 1 0 435.53 444.84 16.44 o -9 1 0 825.87 851.92 20.12 o -8 1 0 577.64 491.00 14.54 o -7 1 0 3796.53 3781.08 43.68 o -6 1 0 62.91 32.95 5.32 o -5 1 0 722.42 689.94 18.06 o -4 1 0 1877.44 2173.62 25.21 o -3 1 0 3189.54 3534.19 34.41 o -2 1 0 2349.48 2679.73 25.88 o -1 1 0 1746.57 1929.71 32.39 o 1 1 0 40365.22 43907.42 675.74 o 2 1 0 17117.97 18131.96 266.94 o 3 1 0 1043.97 832.85 22.57 o 4 1 0 4932.95 4979.88 48.97 o 5 1 0 4080.71 4129.46 44.07 o 6 1 0 773.41 847.36 17.19 o 7 1 0 12.57 31.20 5.93 o 8 1 0 96.23 102.83 8.52 o 9 1 0 1350.49 1182.05 34.19 o 10 1 0 1032.96 1000.89 23.93 o 11 1 0 728.85 689.08 26.29 o 12 1 0 138.82 132.65 12.42 o 13 1 0 3101.55 3182.99 50.71 o 14 1 0 731.75 750.31 32.46 o 15 1 0 32.27 39.42 14.40 o 16 1 0 1.31 -20.59 19.80 o -16 2 0 445.37 487.22 38.64 o -15 2 0 23.92 39.69 17.16 o -14 2 0 1.23 -4.93 12.32 o -13 2 0 131.36 151.73 22.00 o -12 2 0 8585.46 8481.70 114.15 o -11 2 0 3882.93 3859.60 51.87 o -10 2 0 105.54 97.32 9.59 o -9 2 0 53.32 48.84 7.56 o -8 2 0 3829.10 3513.09 43.05 o -7 2 0 627.02 584.40 14.51 o -6 2 0 300.13 409.36 11.56 o -5 2 0 1535.33 1420.22 20.18 o -4 2 0 8400.24 9200.03 81.55 o -3 2 0 776.14 555.82 13.27 o -2 2 0 5661.58 5745.13 89.95 o -1 2 0 28461.38 30582.85 429.84 o 0 2 0 21191.07 22156.84 323.26 o 1 2 0 2105.22 1892.66 37.67 o 2 2 0 616.84 790.68 24.03 o 3 2 0 652.22 743.51 25.61 o 4 2 0 6038.91 5931.71 106.40 o 5 2 0 1266.80 1259.07 39.16 o 6 2 0 126.97 108.43 15.40 o 7 2 0 1143.77 1070.11 21.38 o 8 2 0 1182.46 1033.68 22.30 o 9 2 0 766.31 741.31 20.32 o 10 2 0 6.43 9.34 9.81 o 11 2 0 814.78 824.35 29.94 o 12 2 0 245.14 249.60 31.33 o 13 2 0 670.55 623.73 45.94 o 14 2 0 942.77 899.55 55.89 o 15 2 0 2383.23 2658.17 95.76 o -16 3 0 901.28 978.15 50.69 o -15 3 0 783.30 817.09 44.89 o -14 3 0 91.46 67.33 18.04 o -13 3 0 116.60 96.28 19.19 o -12 3 0 1207.53 1281.62 66.58 o -11 3 0 5946.32 6073.81 85.62 o -10 3 0 1618.92 1674.68 37.59 o -9 3 0 3003.49 2867.01 39.12 o -8 3 0 970.12 922.65 20.67 o -7 3 0 5056.26 4716.98 51.25 o -6 3 0 545.31 534.92 12.94 o -5 3 0 397.03 415.69 10.57 o -4 3 0 1468.06 1447.08 19.25 o -3 3 0 66.52 27.88 3.97 o -2 3 0 3299.58 3596.54 64.34 o -1 3 0 40110.17 43577.04 468.39 o 0 3 0 25773.85 29839.79 430.81 o 1 3 0 86316.24 87997.48 1315.58 o 2 3 0 25305.55 28273.73 414.88 o 3 3 0 39309.48 40337.12 586.76 o 4 3 0 4.18 8.63 9.15 o 5 3 0 2609.13 2669.97 64.95 o 6 3 0 905.65 872.80 37.67 o 7 3 0 61.82 93.47 16.99 o 8 3 0 188.58 152.08 21.47 o 9 3 0 2800.21 2539.10 75.95 o 10 3 0 215.73 206.38 27.55 o 11 3 0 0.75 15.58 20.95 o 12 3 0 1388.44 1346.82 62.22 o 13 3 0 1713.00 1751.58 74.10 o 14 3 0 0.24 -8.63 22.62 o 15 3 0 1.41 -7.22 23.06 o -15 4 0 1527.92 1462.91 60.73 o -14 4 0 347.65 341.48 30.72 o -13 4 0 1707.15 1604.25 58.79 o -12 4 0 62.51 48.76 15.67 o -11 4 0 801.69 743.04 26.32 o -10 4 0 1304.21 1304.84 32.94 o -9 4 0 29.13 26.28 6.50 o -8 4 0 57.75 65.54 7.20 o -7 4 0 1687.14 1727.77 42.22 o -6 4 0 627.67 627.92 14.53 o -5 4 0 2966.65 3245.78 45.50 o -4 4 0 6485.84 6969.28 78.72 o -3 4 0 61.30 36.55 3.68 o -2 4 0 4122.32 4241.83 77.01 o -1 4 0 228.47 260.71 9.56 o 0 4 0 12.54 82.91 8.80 o 1 4 0 1746.17 2234.40 47.26 o 2 4 0 32240.48 33869.25 495.94 o 3 4 0 27682.33 27680.80 413.12 o 4 4 0 7324.82 7542.65 135.27 o 5 4 0 1975.07 1935.08 55.71 o 7 4 0 597.14 632.35 36.00 o 8 4 0 43.27 60.38 20.07 o 9 4 0 21.39 60.11 21.83 o 10 4 0 4249.26 4224.84 109.75 o 11 4 0 1611.44 1588.85 67.33 o 12 4 0 151.59 88.01 26.76 o 13 4 0 215.75 187.81 32.74 o 14 4 0 598.72 607.89 48.58 o 15 4 0 835.75 984.22 63.98 o -15 5 0 387.58 336.64 33.00 o -14 5 0 396.78 446.12 35.20 o -13 5 0 189.13 199.52 25.43 o -12 5 0 452.97 541.97 34.32 o -11 5 0 700.31 661.55 25.51 o -10 5 0 2377.71 2401.98 47.55 o -9 5 0 1136.65 1085.91 31.86 o -8 5 0 1.50 4.21 7.04 o -7 5 0 831.53 733.72 15.94 o -6 5 0 1900.54 1659.05 23.92 o -5 5 0 684.08 742.33 15.43 o -4 5 0 419.02 369.38 21.12 o -3 5 0 339.91 158.95 14.43 o -2 5 0 2147.21 2314.23 53.51 o -1 5 0 3342.06 3499.16 74.37 o 0 5 0 18404.15 19458.50 241.24 o 1 5 0 6750.01 6585.37 112.39 o 2 5 0 4235.71 4853.59 91.88 o 3 5 0 2149.02 2133.19 54.13 o 4 5 0 6415.17 6522.44 123.57 o 5 5 0 42.69 29.31 13.38 o 6 5 0 2.95 30.63 15.58 o 7 5 0 172.41 144.07 21.74 o 8 5 0 3042.42 2980.11 84.67 o 9 5 0 3242.96 3173.21 92.76 o 10 5 0 213.32 200.14 31.16 o 11 5 0 28.12 2.20 19.01 o 12 5 0 264.51 301.79 36.88 o 13 5 0 43.76 -1.23 23.06 o 14 5 0 330.04 293.43 39.87 o 15 5 0 0.27 11.79 27.55 o -15 6 0 969.45 987.91 51.49 o -14 6 0 77.66 102.18 21.74 o -13 6 0 482.20 486.17 35.12 o -12 6 0 145.48 134.57 21.83 o -11 6 0 2313.97 2301.64 71.20 o -10 6 0 6348.18 6696.27 95.01 o -9 6 0 806.03 813.59 27.51 o -8 6 0 5787.19 5728.98 81.79 o -7 6 0 237.21 222.11 14.49 o -6 6 0 4043.11 3797.11 82.11 o -5 6 0 308.83 242.56 19.80 o -4 6 0 170.95 127.61 15.58 o -3 6 0 428.68 476.93 25.26 o -2 6 0 3295.17 3690.78 49.39 o -1 6 0 5325.83 5467.91 68.95 o 0 6 0 3825.80 3734.84 117.98 o 1 6 0 11209.40 11979.87 191.77 o 2 6 0 8175.58 8470.90 146.19 o 3 6 0 7865.72 7930.69 142.05 o 4 6 0 8083.78 8401.37 153.84 o 5 6 0 402.69 392.17 30.01 o 6 6 0 3684.98 3704.79 91.35 o 7 6 0 371.28 346.50 31.33 o 8 6 0 17.26 13.55 18.13 o 9 6 0 2728.23 2760.97 88.19 o 10 6 0 211.32 243.52 32.48 o 11 6 0 71.65 44.09 24.38 o 12 6 0 736.31 722.30 52.89 o 13 6 0 1053.72 930.00 59.41 o 14 6 0 298.71 277.14 41.10 o -15 7 0 6.00 -2.46 14.26 o -14 7 0 399.45 332.41 33.00 o -13 7 0 521.32 497.61 35.91 o -12 7 0 332.60 363.22 31.95 o -11 7 0 269.44 303.80 19.81 o -10 7 0 3353.01 3683.87 65.69 o -9 7 0 160.91 155.08 15.55 o -8 7 0 2296.34 2353.34 48.04 o -7 7 0 1616.24 1577.48 37.06 o -6 7 0 948.66 978.32 39.52 o -5 7 0 0.91 1.06 10.65 o -4 7 0 569.44 518.56 28.96 o -3 7 0 808.07 717.59 17.07 o -2 7 0 1158.77 1088.31 23.29 o -1 7 0 57.43 31.37 7.05 o 0 7 0 5354.27 5598.59 74.52 o 1 7 0 610.05 518.12 25.70 o 2 7 0 509.40 458.89 25.79 o 3 7 0 1410.51 1282.75 44.71 o 4 7 0 7915.04 7764.70 147.86 o 5 7 0 9216.12 9312.28 174.96 o 6 7 0 582.69 598.03 40.04 o 7 7 0 1561.16 1455.60 59.76 o 8 7 0 687.21 609.91 42.86 o 9 7 0 1092.99 1093.97 55.71 o 10 7 0 11.50 -15.23 16.46 o 11 7 0 3.36 9.51 21.47 o 12 7 0 167.03 181.57 35.12 o 13 7 0 183.88 224.07 36.17 o 14 7 0 13.48 -11.27 25.61 o -14 8 0 294.27 334.70 34.94 o -13 8 0 923.67 924.90 50.34 o -12 8 0 262.84 245.20 28.96 o -11 8 0 1044.42 880.01 46.21 o -10 8 0 30.05 69.47 13.20 o -9 8 0 425.92 419.48 34.32 o -8 8 0 2276.38 2252.54 48.33 o -7 8 0 559.31 464.96 32.04 o -6 8 0 8.19 29.57 15.40 o -5 8 0 1614.62 1441.26 49.81 o -4 8 0 136.52 112.30 17.34 o -3 8 0 4044.46 4197.03 93.20 o -2 8 0 1072.98 1076.89 42.60 o -1 8 0 2775.13 2814.00 46.38 o 0 8 0 1970.40 1922.18 37.70 o 1 8 0 1464.50 1344.84 31.98 o 2 8 0 6.76 20.51 13.11 o 3 8 0 327.13 346.58 26.93 o 4 8 0 947.88 882.48 42.77 o 5 8 0 5859.96 5986.63 128.76 o 6 8 0 1047.33 1071.52 51.84 o 7 8 0 786.91 724.59 44.71 o 8 8 0 44.57 64.78 25.35 o 9 8 0 1818.25 1816.36 74.28 o 10 8 0 18.65 23.59 22.88 o 11 8 0 44.59 59.49 26.84 o 12 8 0 2.80 30.19 25.08 o 13 8 0 695.64 803.71 59.67 o -13 9 0 3.73 1.67 14.17 o -12 9 0 0.90 10.03 14.35 o -11 9 0 5827.06 6068.92 140.73 o -10 9 0 989.11 990.86 34.19 o -9 9 0 28.17 32.19 12.81 o -8 9 0 253.11 244.26 18.69 o -7 9 0 6895.79 7334.07 146.54 o -6 9 0 593.29 591.78 36.44 o -5 9 0 4.05 9.24 14.52 o -4 9 0 2292.43 2216.89 66.01 o -3 9 0 2770.51 2522.64 71.02 o -2 9 0 78.88 104.47 18.66 o -1 9 0 108.03 95.82 11.22 o 0 9 0 15.10 19.13 9.56 o 1 9 0 4068.40 3949.05 64.46 o 2 9 0 1073.17 1025.41 42.60 o 3 9 0 24.33 17.87 16.72 o 4 9 0 564.09 464.08 34.41 o 5 9 0 8616.32 8713.63 173.47 o 6 9 0 2212.92 2191.01 75.16 o 7 9 0 284.33 243.08 30.45 o 8 9 0 132.91 138.88 28.87 o 9 9 0 227.65 221.17 33.36 o 10 9 0 1447.18 1320.42 67.68 o 11 9 0 2.29 -22.62 17.95 o 12 9 0 26.49 26.49 24.55 o -13 10 0 219.57 326.78 36.26 o -12 10 0 45.20 35.29 18.48 o -11 10 0 358.46 329.86 33.88 o -10 10 0 1098.18 1023.30 51.57 o -9 10 0 77.79 117.60 17.51 o -8 10 0 90.47 66.03 12.85 o -7 10 0 157.57 148.83 23.41 o -6 10 0 3741.58 3762.00 95.76 o -5 10 0 240.64 241.32 26.40 o -4 10 0 2.95 -2.46 14.35 o -3 10 0 26.62 36.88 16.90 o -2 10 0 249.84 279.70 27.37 o -1 10 0 394.74 392.79 32.04 o 0 10 0 112.69 138.83 14.55 o 1 10 0 831.30 807.06 28.59 o 2 10 0 1386.23 1466.61 53.33 o 3 10 0 222.56 264.21 27.02 o 4 10 0 272.43 269.66 29.22 o 5 10 0 646.41 606.74 41.89 o 6 10 0 5995.01 6029.67 140.73 o 7 10 0 22.63 21.03 22.18 o 8 10 0 40.69 70.23 26.84 o 9 10 0 350.96 336.20 39.43 o 10 10 0 1421.07 1419.61 71.20 o 11 10 0 160.44 214.22 36.96 o -12 11 0 55.77 53.25 21.12 o -11 11 0 1487.21 1546.60 67.86 o -10 11 0 239.46 219.71 20.63 o -9 11 0 123.27 126.27 17.05 o -8 11 0 0.20 13.55 15.67 o -7 11 0 2519.24 2591.37 80.53 o -6 11 0 1.73 11.62 15.67 o -5 11 0 396.12 420.86 34.15 o -4 11 0 5.02 -2.02 14.79 o -3 11 0 813.79 899.11 47.26 o -2 11 0 1987.15 1950.57 69.44 o -1 11 0 362.50 362.43 33.00 o 0 11 0 86.59 85.81 22.27 o 1 11 0 930.84 1002.79 52.10 o 2 11 0 524.74 469.38 25.76 o 3 11 0 65.77 88.75 15.70 o 4 11 0 313.92 280.58 31.24 o 5 11 0 1186.63 1087.37 54.57 o 6 11 0 318.87 346.32 36.17 o 7 11 0 861.70 882.30 54.04 o 8 11 0 572.06 661.31 50.52 o 9 11 0 139.92 134.30 30.45 o 10 11 0 443.39 474.11 47.00 o -11 12 0 230.26 187.11 29.04 o -10 12 0 2054.84 2196.47 81.94 o -9 12 0 3.86 -0.03 12.76 o -8 12 0 66.86 68.91 21.03 o -7 12 0 200.68 188.25 27.46 o -6 12 0 2099.18 2144.72 75.34 o -5 12 0 21.15 0.70 16.37 o -4 12 0 18.71 10.91 14.61 o -3 12 0 0.70 -5.28 14.96 o -2 12 0 1499.79 1523.63 63.37 o -1 12 0 363.89 332.94 33.36 o 0 12 0 35.81 50.78 19.19 o 1 12 0 164.00 163.96 26.93 o 2 12 0 1739.77 1950.22 74.63 o 3 12 0 265.25 217.83 20.69 o 4 12 0 10.58 11.98 20.24 o 5 12 0 277.03 336.02 35.47 o 6 12 0 1999.60 1875.32 75.95 o 7 12 0 66.87 89.59 27.20 o 8 12 0 12.17 -6.34 19.63 o 9 12 0 297.29 281.19 39.69 o -9 13 0 265.17 245.11 31.77 o -8 13 0 119.76 133.86 26.58 o -7 13 0 172.93 187.37 29.13 o -6 13 0 0.91 -6.07 16.11 o -5 13 0 2155.14 2215.31 80.53 o -4 13 0 139.25 134.57 26.32 o -3 13 0 2.19 15.93 18.13 o -2 13 0 58.77 44.27 20.51 o -1 13 0 800.17 851.50 51.13 o 0 13 0 482.81 455.98 40.13 o 1 13 0 221.63 239.92 31.51 o 2 13 0 20.73 32.12 18.04 o 3 13 0 1099.01 1202.57 62.49 o 4 13 0 268.96 292.19 35.20 o 5 13 0 209.40 255.62 78.42 o 6 13 0 45.67 83.26 26.93 o 7 13 0 518.50 556.58 48.58 o 8 13 0 392.00 476.14 45.94 o -8 14 0 9.70 10.83 17.34 o -7 14 0 280.55 274.86 34.15 o -5 14 0 286.77 211.40 32.39 o -4 14 0 130.85 119.78 27.64 o -3 14 0 568.28 568.46 44.01 o -2 14 0 715.78 775.99 50.69 o -1 14 0 11.66 38.02 20.59 o 0 14 0 70.48 72.78 23.50 o 1 14 0 747.29 800.19 52.19 o 2 14 0 492.72 396.22 39.96 o 3 14 0 161.72 143.02 29.75 o 4 14 0 2.94 -2.38 15.84 o 5 14 0 427.28 433.27 44.18 o 6 14 0 101.81 116.09 28.60 o -5 15 0 1606.35 1758.88 78.33 o -4 15 0 556.19 646.70 49.46 o -3 15 0 44.04 66.18 22.00 o -2 15 0 653.89 717.46 50.08 o -1 15 0 422.04 446.56 43.57 o 0 15 0 1.97 -1.41 14.52 o 1 15 0 193.84 179.45 32.39 o 2 15 0 310.86 284.89 37.32 o 3 15 0 537.26 549.36 48.41 o 0 -15 1 530.66 703.99 51.13 o 1 -15 1 23.25 27.37 19.01 o 2 -15 1 439.63 483.79 45.68 o 3 -15 1 413.45 456.95 44.01 o -4 -14 1 140.38 133.16 31.68 o -3 -14 1 0.40 -19.01 14.43 o -2 -14 1 57.77 79.56 25.08 o -1 -14 1 252.62 242.03 35.03 o 0 -14 1 433.63 416.64 42.16 o 1 -14 1 1.83 -17.60 15.14 o 2 -14 1 40.45 32.04 19.89 o 3 -14 1 907.69 976.56 56.85 o 4 -14 1 736.69 781.18 52.19 o 5 -14 1 60.63 54.39 21.91 o 6 -14 1 592.81 657.88 48.23 o 7 -14 1 242.59 229.79 33.53 o -6 -13 1 562.22 689.33 58.83 o -5 -13 1 472.57 451.84 43.92 o -4 -13 1 15.09 37.49 20.24 o -3 -13 1 242.20 226.45 33.44 o -2 -13 1 834.66 804.77 51.05 o -1 -13 1 57.76 43.48 21.12 o 0 -13 1 18.71 -1.23 16.90 o 1 -13 1 50.50 133.69 27.46 o 2 -13 1 141.91 163.70 29.40 o 3 -13 1 6.81 6.86 18.04 o 4 -13 1 38.18 0.88 16.90 o 5 -13 1 703.88 757.86 50.25 o 6 -13 1 665.88 608.59 45.15 o 7 -13 1 364.28 377.39 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