#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:26:34 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180783 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/14/2011451.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_2011451_Fobs loop_ _publ_author_name 'Maxcy, Karen R.' 'Smith, Randy' 'Willett, Roger D.' 'Vij, Ashwani' _publ_section_title ; Dichlorobis(1,2-phenylenediamine)nickel(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e454 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 356.00 _cod_data_source_file qa0378Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ash in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 111.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 1 0 0 6933.60 7022.12 127.05 o 2 0 0 1202.38 1294.59 24.82 o 3 0 0 1798.16 1974.48 37.01 o 4 0 0 39.33 39.73 2.75 o 5 0 0 526.22 511.94 11.12 o 6 0 0 173.48 158.94 4.89 o 7 0 0 619.51 608.99 22.35 o 8 0 0 121.47 120.22 4.36 o 9 0 0 279.64 281.05 7.36 o 10 0 0 19.10 18.08 3.46 o 11 0 0 2.03 9.05 3.53 o 12 0 0 1022.17 1035.67 30.12 o 13 0 0 162.92 175.04 8.35 o 1 1 0 1752.21 1725.83 22.98 o 2 1 0 5547.04 5975.98 68.48 o 3 1 0 1767.50 1841.48 21.93 o 4 1 0 2511.75 2585.27 39.22 o 5 1 0 264.67 238.11 5.14 o 6 1 0 141.02 136.29 3.71 o 7 1 0 29.63 36.70 1.92 o 8 1 0 79.55 82.31 3.03 o 9 1 0 95.34 90.80 3.21 o 10 1 0 293.62 298.00 6.40 o 11 1 0 15.40 16.17 2.57 o 12 1 0 23.83 24.69 2.81 o 13 1 0 113.24 111.53 6.72 o 0 2 0 65.71 79.69 4.60 o 1 2 0 15.83 17.88 1.74 o 2 2 0 223.07 212.77 4.63 o 3 2 0 3000.95 3117.77 36.35 o 4 2 0 2123.06 2053.25 24.39 o 5 2 0 1492.03 1356.82 18.53 o 6 2 0 2780.13 2901.69 53.88 o 7 2 0 1043.02 1009.92 16.59 o 8 2 0 963.15 941.67 16.45 o 9 2 0 1113.02 1134.91 18.58 o 10 2 0 379.85 402.05 7.97 o 11 2 0 121.34 122.51 4.80 o 12 2 0 41.56 42.43 4.71 o 13 2 0 27.72 29.63 4.60 o 1 3 0 182.51 203.15 5.14 o 2 3 0 74.47 97.28 2.62 o 3 3 0 254.42 239.97 4.49 o 4 3 0 1331.73 1395.76 19.10 o 5 3 0 252.68 243.44 4.62 o 6 3 0 190.84 198.30 4.11 o 7 3 0 41.84 38.36 2.06 o 8 3 0 321.81 314.52 8.21 o 9 3 0 141.10 128.84 4.91 o 10 3 0 0.12 7.65 2.48 o 11 3 0 43.78 44.33 3.33 o 12 3 0 0.21 1.93 3.08 o 0 4 0 1569.33 1615.84 43.83 o 1 4 0 1489.74 1498.74 39.00 o 2 4 0 1333.01 1334.67 16.41 o 3 4 0 757.29 729.41 10.76 o 4 4 0 1116.52 1161.10 16.24 o 5 4 0 437.61 448.13 8.02 o 6 4 0 1.93 5.37 2.23 o 7 4 0 92.69 95.38 3.43 o 8 4 0 163.33 151.65 5.42 o 9 4 0 58.73 60.41 3.72 o 10 4 0 221.88 212.68 6.69 o 11 4 0 175.48 174.75 6.09 o 1 5 0 103.03 105.17 2.94 o 2 5 0 69.16 74.01 2.26 o 3 5 0 47.63 53.05 2.25 o 4 5 0 49.26 45.42 2.56 o 5 5 0 18.63 15.33 2.65 o 6 5 0 0.09 4.37 2.44 o 7 5 0 8.06 10.29 2.76 o 8 5 0 40.58 41.67 3.45 o 9 5 0 36.48 39.05 3.42 o 10 5 0 62.45 65.61 5.44 o 0 6 0 17.82 20.58 2.64 o 1 6 0 602.31 627.98 25.66 o 2 6 0 482.97 496.88 11.37 o 3 6 0 209.24 209.40 6.42 o 4 6 0 361.27 351.50 14.75 o 5 6 0 242.71 263.62 7.52 o 6 6 0 308.79 303.20 9.29 o 7 6 0 110.47 109.77 4.80 o 8 6 0 109.49 111.20 4.97 o 2 7 0 81.17 70.41 5.56 o 3 7 0 14.56 14.24 4.11 o 4 7 0 38.61 37.24 5.26 o 5 7 0 35.29 43.05 4.94 o 6 7 0 25.02 36.89 4.87 o -13 1 1 151.80 157.99 7.92 o -12 1 1 20.75 22.99 3.95 o -11 1 1 116.38 122.85 3.79 o -10 1 1 258.87 266.57 5.89 o -9 1 1 728.61 761.34 13.05 o -8 1 1 1120.49 1121.05 22.39 o -7 1 1 1522.03 1502.57 34.31 o -6 1 1 795.08 720.00 12.19 o -5 1 1 2625.15 2640.57 34.67 o -4 1 1 3188.62 3229.40 48.55 o -3 1 1 100.01 117.55 3.18 o -2 1 1 6720.64 6907.60 88.28 o -1 1 1 7614.06 7839.11 100.02 o 0 1 1 2490.42 2564.17 33.55 o 1 1 1 533.67 533.91 9.24 o 2 1 1 47.04 54.82 2.31 o 3 1 1 797.64 779.86 11.16 o 4 1 1 829.51 797.66 12.25 o 5 1 1 1765.07 1767.78 27.46 o 6 1 1 855.72 815.29 13.67 o 7 1 1 1542.72 1579.35 24.86 o 8 1 1 907.38 886.48 14.84 o 9 1 1 67.14 66.91 2.84 o 10 1 1 205.47 220.78 8.24 o 11 1 1 222.06 217.06 6.55 o 12 1 1 260.47 271.03 9.05 o 13 1 1 76.62 78.36 5.90 o -13 2 1 10.03 5.01 3.85 o -12 2 1 7.19 9.53 2.55 o -11 2 1 48.97 52.24 3.45 o -10 2 1 81.82 86.07 4.17 o -9 2 1 45.15 44.01 2.47 o -8 2 1 18.16 19.44 2.01 o -7 2 1 7.08 6.64 1.76 o -6 2 1 101.37 105.15 3.26 o -5 2 1 434.51 456.00 7.15 o -4 2 1 744.82 847.04 12.08 o -3 2 1 24.23 25.51 1.61 o -2 2 1 1992.70 2128.33 25.15 o -1 2 1 383.73 398.79 7.31 o 0 2 1 1171.10 1155.11 22.45 o 1 2 1 20.33 20.09 1.56 o 2 2 1 9.87 15.52 1.73 o 3 2 1 239.34 232.55 5.02 o 4 2 1 636.37 679.43 10.86 o 5 2 1 404.37 402.33 6.62 o 6 2 1 52.03 48.77 3.01 o 7 2 1 31.57 35.12 2.82 o 8 2 1 150.62 160.35 4.31 o 9 2 1 2.25 4.66 2.27 o 10 2 1 7.93 8.30 1.95 o 11 2 1 0.91 3.39 2.40 o 12 2 1 2.74 8.70 3.70 o -13 3 1 114.36 109.74 6.77 o -12 3 1 175.57 178.64 6.09 o -11 3 1 264.30 275.50 7.76 o -10 3 1 435.95 437.52 10.58 o -9 3 1 196.96 183.35 5.87 o -8 3 1 42.02 46.73 3.24 o -7 3 1 36.82 38.23 3.01 o -6 3 1 81.46 85.52 2.61 o -5 3 1 206.06 198.35 4.01 o -4 3 1 760.22 762.75 11.09 o -3 3 1 1229.99 1293.22 20.44 o -2 3 1 1228.72 1186.91 14.95 o -1 3 1 1650.23 1642.88 25.54 o 0 3 1 1543.40 1471.17 28.22 o 1 3 1 3041.16 2991.59 53.64 o 2 3 1 5587.52 5560.19 82.56 o 3 3 1 4078.30 3970.77 78.55 o 4 3 1 1742.22 1704.66 26.58 o 5 3 1 675.06 664.82 11.61 o 6 3 1 181.93 195.89 4.12 o 7 3 1 29.52 32.48 2.68 o 8 3 1 121.42 133.11 7.53 o 9 3 1 158.79 159.64 5.53 o 10 3 1 88.94 90.79 4.84 o 11 3 1 89.36 98.56 4.54 o 12 3 1 27.00 25.91 4.36 o -11 4 1 118.72 116.08 4.94 o -10 4 1 70.39 70.21 5.44 o -9 4 1 16.04 22.55 2.86 o -8 4 1 36.09 38.01 3.14 o -7 4 1 47.51 42.95 4.45 o -6 4 1 10.10 11.21 1.98 o -5 4 1 28.06 31.13 2.26 o -4 4 1 363.05 374.80 7.23 o -3 4 1 546.09 553.80 9.09 o -2 4 1 590.71 570.71 8.24 o -1 4 1 1277.55 1359.62 56.62 o 0 4 1 202.72 191.76 6.89 o 1 4 1 20.64 28.64 2.10 o 2 4 1 192.53 207.57 4.14 o 3 4 1 62.15 58.73 2.60 o 4 4 1 65.83 63.76 2.72 o 5 4 1 133.95 150.68 3.56 o 6 4 1 86.39 92.02 2.84 o 7 4 1 261.50 249.78 5.78 o 8 4 1 23.82 25.75 2.38 o 9 4 1 1.90 1.74 3.32 o 10 4 1 4.83 6.01 2.56 o 11 4 1 58.78 56.96 5.29 o -10 5 1 46.08 43.28 3.51 o -9 5 1 153.30 156.01 5.69 o -8 5 1 359.78 339.90 8.94 o -7 5 1 645.33 648.32 33.75 o -6 5 1 1555.26 1577.63 31.41 o -5 5 1 1583.68 1599.91 104.00 o -4 5 1 1078.80 1064.31 21.53 o -3 5 1 791.49 771.26 21.52 o -2 5 1 55.27 55.56 2.02 o -1 5 1 202.26 230.42 9.92 o 0 5 1 217.27 227.77 5.10 o 1 5 1 5.53 6.45 1.39 o 2 5 1 20.19 20.55 1.76 o 3 5 1 31.13 29.40 1.94 o 4 5 1 102.67 108.40 3.83 o 5 5 1 102.76 118.09 3.77 o 6 5 1 415.23 411.66 10.13 o 7 5 1 511.47 481.87 19.49 o 8 5 1 562.22 571.98 13.22 o 9 5 1 427.98 422.25 10.64 o -8 6 1 73.07 67.86 4.07 o -7 6 1 41.31 35.51 3.33 o -6 6 1 6.29 8.91 3.13 o -5 6 1 6.89 10.81 2.67 o -4 6 1 46.26 46.22 3.37 o -3 6 1 266.17 264.78 7.34 o -2 6 1 902.47 887.61 27.82 o -1 6 1 565.21 555.89 10.12 o 0 6 1 3.55 3.50 3.23 o 1 6 1 46.98 49.97 2.31 o 2 6 1 2.74 9.60 2.49 o 3 6 1 53.79 56.91 2.82 o 4 6 1 123.60 113.76 7.99 o 5 6 1 79.18 84.10 5.31 o 6 6 1 73.42 76.10 6.56 o 7 6 1 52.49 45.93 3.59 o 8 6 1 89.65 82.87 6.11 o -6 7 1 4.55 3.79 4.73 o -5 7 1 11.47 17.30 3.52 o -4 7 1 1.11 2.89 2.71 o -3 7 1 311.96 304.92 8.28 o -1 7 1 185.70 196.50 8.67 o 0 7 1 370.96 393.48 13.77 o 1 7 1 831.65 838.75 17.68 o 2 7 1 725.89 739.20 22.60 o 3 7 1 324.56 337.25 12.60 o 4 7 1 295.70 288.55 11.48 o 5 7 1 139.19 142.05 8.59 o -12 0 2 166.98 177.52 8.05 o -11 0 2 672.40 706.50 21.37 o -10 0 2 835.42 861.70 17.80 o -9 0 2 1787.50 1786.56 39.35 o -8 0 2 496.11 464.95 10.50 o -7 0 2 284.31 275.44 7.02 o -6 0 2 727.17 709.75 14.68 o -5 0 2 45.46 44.42 2.69 o -4 0 2 6.21 11.50 2.01 o -3 0 2 4409.84 4679.95 85.22 o -2 0 2 6551.24 6313.64 114.33 o -1 0 2 11222.36 10917.39 160.37 o 0 0 2 702.29 702.69 11.69 o 1 0 2 7075.37 6618.93 119.86 o 2 0 2 3446.62 3527.19 91.62 o 3 0 2 8344.04 8616.14 220.00 o 4 0 2 3234.69 3100.08 57.26 o 5 0 2 3256.09 3065.62 56.70 o 6 0 2 2056.02 2071.76 39.10 o 7 0 2 872.84 853.74 17.47 o 8 0 2 236.09 248.18 9.68 o 9 0 2 373.29 384.35 13.35 o 10 0 2 125.99 119.43 6.64 o 11 0 2 198.77 196.70 8.81 o 12 0 2 8.57 13.75 3.91 o -14 1 2 13.86 20.99 4.30 o -13 1 2 64.35 61.51 5.20 o -12 1 2 45.71 41.20 3.14 o -11 1 2 7.64 6.67 2.33 o -10 1 2 95.01 99.32 3.35 o -9 1 2 339.32 335.56 6.78 o -8 1 2 449.36 422.13 6.89 o -7 1 2 1867.79 1988.58 35.03 o -6 1 2 204.85 207.55 4.71 o -5 1 2 0.05 0.61 1.30 o -4 1 2 2637.76 2725.45 41.19 o -3 1 2 884.21 890.84 14.45 o -2 1 2 940.66 938.87 21.69 o -1 1 2 2925.04 3149.57 40.95 o 0 1 2 1229.88 1335.88 16.19 o 1 1 2 3233.14 3183.98 47.85 o 2 1 2 1133.58 1062.62 14.71 o 3 1 2 373.24 379.25 6.15 o 4 1 2 4.24 3.39 1.41 o 5 1 2 1627.99 1708.29 23.00 o 6 1 2 795.82 807.89 23.01 o 7 1 2 579.52 556.40 10.03 o 8 1 2 14.96 14.69 1.99 o 9 1 2 0.04 0.48 2.15 o 10 1 2 86.04 87.87 4.06 o 11 1 2 50.21 47.98 3.36 o 12 1 2 1.35 7.56 2.59 o -13 2 2 5.51 6.03 2.60 o -12 2 2 1.56 4.10 2.70 o -11 2 2 139.29 129.70 7.59 o -10 2 2 239.57 238.96 6.81 o -9 2 2 87.32 85.47 3.89 o -8 2 2 538.34 559.10 10.01 o -7 2 2 690.00 646.35 11.20 o -6 2 2 2131.04 2086.16 50.18 o -5 2 2 3182.52 3184.38 37.14 o -4 2 2 4345.85 4313.39 55.67 o -3 2 2 10534.74 10749.75 122.31 o -2 2 2 4844.42 4915.16 63.24 o -1 2 2 1956.30 1890.01 37.12 o 0 2 2 19.85 30.04 1.51 o 1 2 2 624.18 637.18 9.37 o 2 2 2 497.70 519.01 9.20 o 3 2 2 5.81 5.17 1.62 o 4 2 2 456.94 453.79 8.38 o 5 2 2 227.67 234.41 4.55 o 6 2 2 287.93 287.78 5.28 o 7 2 2 443.71 469.00 18.44 o 8 2 2 435.46 464.11 8.84 o 9 2 2 721.21 704.60 16.29 o 10 2 2 531.24 541.09 10.12 o 11 2 2 326.49 336.57 11.91 o 12 2 2 55.28 53.60 5.10 o -13 3 2 2.89 6.38 2.64 o -12 3 2 12.97 16.82 2.75 o -11 3 2 36.75 33.89 3.12 o -10 3 2 163.42 157.34 5.47 o -9 3 2 64.94 61.40 3.54 o -8 3 2 50.42 49.59 3.24 o -7 3 2 73.74 76.70 3.71 o -6 3 2 105.00 109.25 3.40 o -5 3 2 223.00 229.68 3.89 o -4 3 2 3.64 5.13 2.05 o -3 3 2 15.67 18.11 1.58 o -2 3 2 548.18 562.55 9.83 o -1 3 2 244.69 238.72 8.95 o 0 3 2 1059.57 1084.90 15.10 o 1 3 2 2049.22 2137.91 25.38 o 2 3 2 127.23 160.52 5.23 o 3 3 2 59.24 64.98 2.66 o 4 3 2 130.61 134.02 5.14 o 5 3 2 248.71 255.11 4.88 o 6 3 2 96.72 99.35 2.92 o 7 3 2 37.24 37.98 2.13 o 8 3 2 25.01 26.13 2.31 o 9 3 2 13.02 13.22 2.11 o 10 3 2 0.39 2.75 2.45 o 11 3 2 28.86 34.39 7.34 o -12 4 2 267.02 240.01 11.50 o -11 4 2 190.52 190.49 9.98 o -10 4 2 158.54 155.05 5.54 o -9 4 2 496.75 473.65 17.64 o -8 4 2 274.14 294.33 7.91 o -7 4 2 430.06 437.28 10.41 o -6 4 2 633.94 625.28 17.15 o -5 4 2 549.85 550.38 12.24 o -4 4 2 60.60 59.95 2.65 o -3 4 2 8.50 9.62 1.55 o -2 4 2 360.19 354.75 6.92 o -1 4 2 470.51 456.36 8.38 o 0 4 2 2020.65 1951.97 30.20 o 1 4 2 1603.27 1550.15 22.06 o 2 4 2 1505.05 1527.79 24.09 o 3 4 2 2029.91 2038.50 48.39 o 4 4 2 486.19 495.84 9.17 o 5 4 2 240.99 254.55 4.94 o 6 4 2 362.78 347.28 8.71 o 7 4 2 347.89 357.11 7.42 o 8 4 2 124.41 131.67 5.51 o 9 4 2 54.00 56.56 3.77 o 10 4 2 40.88 35.51 3.56 o -10 5 2 1.91 0.35 3.35 o -9 5 2 0.16 3.01 3.42 o -8 5 2 11.98 14.77 2.76 o -7 5 2 87.69 83.98 4.12 o -6 5 2 65.48 65.51 3.71 o -5 5 2 20.14 19.62 4.04 o -4 5 2 4.52 5.78 2.37 o -3 5 2 38.73 38.16 3.03 o -2 5 2 1.22 4.54 2.15 o -1 5 2 393.51 403.58 9.53 o 0 5 2 42.87 39.44 2.07 o 1 5 2 7.46 7.30 1.59 o 2 5 2 19.55 21.29 2.10 o 3 5 2 14.88 13.04 1.93 o 4 5 2 6.26 4.78 1.92 o 5 5 2 60.89 55.27 2.80 o 6 5 2 20.54 20.44 2.29 o 7 5 2 0.47 4.37 3.45 o 8 5 2 34.74 34.14 3.31 o 9 5 2 0.50 0.76 2.66 o -8 6 2 86.94 93.18 4.49 o -7 6 2 173.17 165.64 6.02 o -6 6 2 156.10 145.47 5.63 o -5 6 2 248.78 259.56 11.11 o -4 6 2 166.57 168.04 10.49 o -3 6 2 503.11 498.90 11.54 o -2 6 2 101.32 105.43 4.40 o -1 6 2 218.56 218.58 11.15 o 0 6 2 704.66 707.15 12.40 o 1 6 2 264.11 264.83 5.90 o 2 6 2 299.64 307.57 7.99 o 3 6 2 113.53 126.86 3.98 o 4 6 2 216.76 221.79 5.41 o 5 6 2 225.99 211.96 6.62 o 6 6 2 209.79 216.88 6.82 o 7 6 2 212.06 201.68 6.65 o -6 7 2 0.97 7.27 2.76 o -5 7 2 27.83 26.00 5.51 o -4 7 2 0.08 3.66 2.52 o -3 7 2 16.23 14.50 4.08 o -2 7 2 34.98 34.97 3.16 o -1 7 2 13.87 14.69 2.23 o 0 7 2 53.62 54.31 5.00 o 1 7 2 27.12 27.60 3.07 o 2 7 2 5.26 8.23 2.61 o 3 7 2 0.07 2.06 3.52 o 4 7 2 0.05 1.07 3.98 o -14 1 3 21.73 31.64 4.45 o -13 1 3 56.25 58.57 3.57 o -12 1 3 215.87 219.78 9.23 o -11 1 3 248.95 244.82 6.90 o -10 1 3 348.56 354.38 7.11 o -9 1 3 373.51 390.11 6.54 o -8 1 3 249.08 243.15 6.37 o -7 1 3 417.60 411.37 8.25 o -6 1 3 3445.80 3523.88 45.83 o -5 1 3 852.10 804.01 13.29 o -4 1 3 1508.23 1461.23 22.79 o -3 1 3 12429.41 12726.86 186.74 o -2 1 3 1513.12 1610.25 49.80 o -1 1 3 1748.96 1754.69 19.12 o 0 1 3 2164.88 2142.00 38.98 o 1 1 3 1459.25 1397.71 21.94 o 2 1 3 1363.72 1329.70 34.08 o 3 1 3 2040.87 1959.87 30.71 o 4 1 3 457.28 420.68 6.78 o 5 1 3 266.50 266.84 5.71 o 6 1 3 1455.09 1470.36 28.50 o 7 1 3 57.98 61.08 3.65 o 8 1 3 48.95 49.16 3.23 o 9 1 3 529.99 540.84 12.37 o 10 1 3 180.20 178.29 5.87 o 11 1 3 153.81 155.90 6.52 o 12 1 3 90.87 100.45 6.38 o -14 2 3 0.27 4.48 2.59 o -13 2 3 20.36 18.46 3.97 o -12 2 3 6.94 9.05 2.47 o -11 2 3 4.46 6.68 2.39 o -10 2 3 1.19 2.84 2.23 o -9 2 3 2.59 4.18 2.16 o -8 2 3 40.40 41.18 2.99 o -7 2 3 7.49 12.20 1.77 o -6 2 3 487.96 508.01 9.08 o -5 2 3 3100.47 3176.94 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