#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202706.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_2202706_Fobs loop_ _publ_author_name 'Zhu, Hai-Liang' 'You, Zhong-Lu' 'Qu, Yang' 'Liu, Wei-Sheng' 'Tan, Min-Yu' 'Ma, Ji-Long' _publ_section_title ; Hexaaquanickel(II) dichloride bis(hexamethylenetetramine) tetrahydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m924 _journal_page_last m925 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 119.551 _cell_angle_beta 94.192 _cell_angle_gamma 100.990 _cell_length_a 9.3300 _cell_length_b 9.4110 _cell_length_c 9.4460 _exptl_crystal_F_000 313.93 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file lh6108Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zhl-50' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.01 _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 1 0 0 3388.97 3482.71 31.12 o 2 0 0 1344.64 1623.18 12.34 o 3 0 0 1028.38 1086.48 9.24 o 5 0 0 442.27 428.74 3.53 o 6 0 0 1682.41 1811.52 9.17 o 7 0 0 512.91 533.46 8.86 o 8 0 0 42.18 44.75 2.96 o 9 0 0 126.53 141.17 5.29 o 10 0 0 69.51 72.96 4.16 o -10 1 0 1.10 4.14 1.68 o -9 1 0 157.30 173.19 5.60 o -8 1 0 131.23 134.82 4.62 o -7 1 0 22.38 24.62 1.38 o -6 1 0 181.32 144.85 9.22 o -5 1 0 26.37 22.87 2.63 o -4 1 0 4.49 3.93 0.88 o -3 1 0 1133.55 1151.03 16.55 o -2 1 0 6385.72 6188.90 159.10 o -1 1 0 2345.32 2115.41 11.17 o 0 1 0 88.53 64.80 2.95 o 1 1 0 325.55 303.50 3.74 o 2 1 0 143.28 147.04 2.75 o 3 1 0 135.98 134.30 2.97 o 4 1 0 1627.13 1745.91 14.42 o 5 1 0 496.75 550.51 7.36 o 6 1 0 56.22 54.71 1.88 o 7 1 0 176.74 179.60 5.60 o 8 1 0 76.63 72.96 3.75 o 9 1 0 15.88 9.34 1.99 o 10 1 0 14.25 13.88 2.36 o -11 2 0 7.01 7.59 2.57 o -9 2 0 72.39 78.19 3.83 o -8 2 0 278.33 304.07 6.64 o -7 2 0 44.15 40.52 2.72 o -6 2 0 295.55 286.70 6.61 o -5 2 0 1195.65 1256.33 32.90 o -4 2 0 90.22 88.64 2.88 o -3 2 0 576.35 578.19 5.77 o -2 2 0 1880.93 1988.11 8.89 o -1 2 0 1234.81 1334.99 6.38 o 1 2 0 2741.97 2539.55 18.87 o 2 2 0 25.32 28.85 1.60 o 3 2 0 912.66 982.11 10.27 o 4 2 0 640.35 647.85 8.25 o 5 2 0 49.45 41.18 2.25 o 6 2 0 35.33 38.22 2.25 o 7 2 0 105.33 94.60 7.66 o 8 2 0 46.75 47.42 3.22 o 9 2 0 1.75 0.60 1.53 o -11 3 0 62.01 74.80 5.32 o -10 3 0 9.07 9.92 2.39 o -9 3 0 10.26 12.91 2.38 o -8 3 0 85.88 92.15 4.60 o -7 3 0 1.39 1.66 0.72 o -6 3 0 512.96 493.60 17.12 o -5 3 0 2451.08 2509.37 11.39 o -4 3 0 618.03 624.88 4.20 o -3 3 0 5.76 6.28 0.54 o -2 3 0 137.92 124.86 2.92 o -1 3 0 10.61 9.79 0.87 o 0 3 0 122.28 129.83 3.39 o 1 3 0 1113.94 1264.29 12.91 o 2 3 0 1453.12 1515.87 14.62 o 3 3 0 84.04 82.41 3.13 o 4 3 0 241.59 250.61 5.56 o 5 3 0 410.44 370.61 7.10 o 6 3 0 91.96 82.41 3.51 o 7 3 0 12.52 11.06 1.32 o 8 3 0 32.20 36.55 3.10 o 9 3 0 14.57 18.96 2.54 o -10 4 0 40.91 48.06 4.24 o -9 4 0 4.42 2.92 1.99 o -8 4 0 333.67 351.36 9.20 o -7 4 0 1023.94 984.59 8.95 o -6 4 0 0.62 0.86 0.85 o -5 4 0 87.92 87.53 2.39 o -4 4 0 140.52 126.83 3.21 o -3 4 0 174.49 200.70 2.22 o -2 4 0 408.88 436.77 16.50 o -1 4 0 1784.64 1791.04 11.90 o 0 4 0 801.97 802.43 10.29 o 1 4 0 63.88 73.74 3.40 o 2 4 0 268.60 304.41 6.85 o 3 4 0 347.12 325.27 6.87 o 4 4 0 14.75 16.90 2.04 o 5 4 0 192.70 215.22 6.27 o 6 4 0 101.16 106.94 4.42 o 7 4 0 6.55 4.04 1.19 o 8 4 0 11.40 11.28 2.18 o -10 5 0 74.49 77.39 5.37 o -9 5 0 71.12 72.02 4.72 o -8 5 0 48.97 43.58 3.52 o -7 5 0 56.13 47.29 2.11 o -6 5 0 19.36 15.90 2.44 o -5 5 0 6.35 5.76 2.00 o -4 5 0 318.70 320.95 8.19 o -3 5 0 779.52 836.55 30.06 o -2 5 0 322.68 312.37 6.08 o -1 5 0 1150.39 1188.25 14.12 o 0 5 0 730.54 771.40 11.31 o 1 5 0 20.07 19.70 2.07 o 2 5 0 51.33 64.47 3.66 o 3 5 0 64.46 70.58 3.85 o 4 5 0 0.36 -1.03 1.36 o 5 5 0 6.79 6.43 1.99 o 6 5 0 167.00 174.62 6.27 o 7 5 0 81.11 88.43 3.37 o -10 6 0 82.97 82.99 5.55 o -9 6 0 122.23 111.86 5.91 o -8 6 0 25.59 24.75 2.96 o -7 6 0 60.35 61.67 4.06 o -6 6 0 11.84 11.06 1.35 o -5 6 0 10.32 8.35 1.27 o -4 6 0 47.04 51.85 3.99 o -3 6 0 1009.18 1009.13 19.49 o -2 6 0 1020.17 1037.23 14.07 o -1 6 0 169.34 181.83 5.72 o 0 6 0 500.10 525.37 10.05 o 1 6 0 23.20 23.49 2.49 o 2 6 0 208.81 205.31 6.44 o 3 6 0 96.09 93.78 4.56 o 4 6 0 154.27 169.57 6.28 o 5 6 0 16.20 14.72 2.60 o 6 6 0 121.07 125.43 5.89 o -9 7 0 78.12 85.13 5.50 o -8 7 0 24.36 23.05 3.15 o -7 7 0 5.55 5.53 2.05 o -6 7 0 212.15 198.08 4.62 o -5 7 0 115.43 117.53 3.56 o -4 7 0 26.46 25.62 1.91 o -3 7 0 256.59 251.05 5.22 o -2 7 0 136.51 134.11 5.43 o -1 7 0 15.98 20.72 2.73 o 0 7 0 65.16 76.61 4.38 o 1 7 0 136.50 136.00 5.67 o 2 7 0 50.61 57.11 3.98 o 3 7 0 26.99 26.93 2.91 o 4 7 0 105.15 105.52 5.29 o 5 7 0 39.36 43.32 3.65 o -8 8 0 107.91 116.94 6.44 o -7 8 0 59.62 46.83 4.09 o -6 8 0 27.15 29.76 2.21 o -5 8 0 82.37 77.66 3.26 o -4 8 0 0.90 -1.14 1.14 o -3 8 0 0.64 0.50 1.32 o -2 8 0 222.92 244.18 7.93 o -1 8 0 48.67 49.69 3.93 o 0 8 0 43.94 50.78 3.99 o 1 8 0 313.57 329.95 9.55 o 2 8 0 51.43 51.80 4.16 o 3 8 0 17.04 15.84 2.80 o -6 9 0 24.39 24.57 2.27 o -5 9 0 120.02 133.66 7.49 o -4 9 0 3.60 3.71 1.55 o -3 9 0 12.63 11.26 2.54 o -2 9 0 81.43 88.37 5.40 o -1 9 0 167.36 178.67 7.47 o 0 9 0 16.74 16.45 2.91 o 1 9 0 52.85 57.74 4.74 o 1 -10 1 3.23 2.44 2.18 o 2 -10 1 71.57 85.88 5.50 o 3 -10 1 51.33 57.15 4.66 o 4 -10 1 85.52 98.41 5.77 o -2 -9 1 68.14 71.03 5.00 o -1 -9 1 56.89 62.97 4.61 o 0 -9 1 60.06 67.72 4.75 o 1 -9 1 3.66 2.75 2.07 o 2 -9 1 1.24 0.40 1.81 o 3 -9 1 154.25 149.74 6.48 o 4 -9 1 39.03 34.89 2.47 o 5 -9 1 6.95 6.66 1.54 o 6 -9 1 155.22 152.16 5.66 o 7 -9 1 31.32 35.23 3.26 o -4 -8 1 89.09 87.65 3.37 o -3 -8 1 155.67 144.90 4.12 o -2 -8 1 3.56 2.89 2.00 o -1 -8 1 7.45 7.93 2.28 o 0 -8 1 185.76 200.18 7.08 o 1 -8 1 14.70 15.97 2.65 o 2 -8 1 244.25 246.60 7.59 o 3 -8 1 530.04 546.09 8.34 o 4 -8 1 24.22 24.32 3.37 o 5 -8 1 3.97 5.30 1.36 o 6 -8 1 36.45 38.84 2.36 o 7 -8 1 25.44 26.56 2.07 o 8 -8 1 35.91 40.30 3.99 o -6 -7 1 85.81 81.58 3.23 o -5 -7 1 70.14 68.21 2.90 o -4 -7 1 14.55 14.21 1.56 o -3 -7 1 16.51 23.93 2.78 o -2 -7 1 316.95 329.12 8.46 o -1 -7 1 8.94 6.06 1.86 o 0 -7 1 297.71 331.72 8.40 o 1 -7 1 1568.61 1670.92 19.93 o 2 -7 1 13.73 17.24 2.39 o 3 -7 1 49.84 45.71 2.83 o 4 -7 1 363.20 352.66 7.92 o 5 -7 1 11.65 6.92 1.23 o 6 -7 1 14.92 14.94 1.62 o 7 -7 1 525.15 513.48 7.57 o 8 -7 1 72.28 72.83 4.85 o 9 -7 1 5.99 4.62 2.31 o -7 -6 1 24.02 23.01 2.76 o -6 -6 1 11.74 12.67 1.52 o -5 -6 1 126.89 124.31 3.55 o -4 -6 1 43.71 44.47 2.16 o -3 -6 1 35.96 35.73 2.78 o -2 -6 1 173.56 169.99 5.66 o -1 -6 1 28.74 26.74 2.49 o 0 -6 1 14.11 11.49 2.07 o 1 -6 1 271.41 276.31 6.78 o 2 -6 1 762.70 806.71 8.47 o 3 -6 1 523.80 518.34 13.26 o 4 -6 1 304.68 294.13 9.29 o 5 -6 1 161.28 160.82 3.72 o 6 -6 1 3.03 2.65 1.02 o 7 -6 1 0.49 0.49 1.10 o 8 -6 1 85.19 84.31 4.84 o 9 -6 1 67.86 70.26 4.87 o 10 -6 1 52.27 52.40 4.59 o -8 -5 1 29.32 30.58 2.99 o -7 -5 1 22.07 18.70 2.46 o -6 -5 1 36.92 32.25 2.00 o -5 -5 1 203.72 203.36 13.21 o -4 -5 1 129.78 146.06 5.07 o -3 -5 1 17.05 19.28 2.04 o -2 -5 1 276.14 248.04 5.95 o -1 -5 1 355.83 368.23 7.27 o 0 -5 1 2.62 5.43 1.57 o 1 -5 1 1921.13 2045.32 19.33 o 2 -5 1 1505.74 1522.12 32.60 o 3 -5 1 4.06 4.74 0.96 o 4 -5 1 299.36 297.38 7.49 o 5 -5 1 99.41 85.11 2.55 o 6 -5 1 1.05 4.32 2.39 o 7 -5 1 48.03 44.48 3.92 o 8 -5 1 135.98 141.34 6.09 o 9 -5 1 75.84 85.78 5.24 o 10 -5 1 17.80 18.41 3.05 o -8 -4 1 31.93 30.99 2.89 o -7 -4 1 168.85 159.94 5.57 o -6 -4 1 1.31 -0.72 0.91 o -5 -4 1 362.86 350.98 5.70 o -4 -4 1 1354.52 1375.74 15.36 o -3 -4 1 3.85 3.47 1.54 o -2 -4 1 3.08 0.78 1.07 o -1 -4 1 539.68 508.20 7.78 o 0 -4 1 4.37 10.63 1.57 o 1 -4 1 7.35 5.93 1.21 o 2 -4 1 3113.10 3136.05 24.55 o 3 -4 1 1303.85 1345.64 25.49 o 4 -4 1 18.64 16.61 0.94 o 5 -4 1 410.98 383.68 4.87 o 6 -4 1 151.33 127.84 10.11 o 7 -4 1 0.62 -0.69 0.82 o 8 -4 1 102.16 113.22 5.36 o 9 -4 1 81.08 97.82 5.45 o 10 -4 1 18.30 23.93 3.26 o -9 -3 1 22.82 24.44 2.75 o -8 -3 1 1.94 0.60 1.41 o -7 -3 1 150.39 146.79 5.10 o -6 -3 1 364.85 341.00 6.72 o -5 -3 1 25.67 21.53 1.37 o -4 -3 1 834.11 873.41 17.56 o -3 -3 1 838.44 924.45 10.69 o -2 -3 1 35.93 31.19 1.92 o -1 -3 1 224.06 219.59 4.16 o 0 -3 1 277.69 337.35 5.28 o 1 -3 1 125.39 122.82 4.50 o 2 -3 1 440.47 432.78 4.26 o 3 -3 1 1165.60 1152.32 17.56 o 4 -3 1 1227.22 1270.42 17.74 o 5 -3 1 108.26 113.77 5.13 o 6 -3 1 325.92 329.46 6.26 o 7 -3 1 180.95 183.34 6.05 o 8 -3 1 4.31 4.77 1.78 o 9 -3 1 60.69 63.10 4.35 o 10 -3 1 48.74 56.73 4.67 o -10 -2 1 40.26 40.07 3.46 o -9 -2 1 24.45 24.10 2.65 o -8 -2 1 0.85 1.53 1.55 o -7 -2 1 152.50 158.74 5.10 o -6 -2 1 356.21 336.54 12.81 o -5 -2 1 235.70 241.57 3.50 o -4 -2 1 311.51 298.01 4.74 o -3 -2 1 346.92 302.40 5.49 o -2 -2 1 7.97 4.05 1.71 o -1 -2 1 3.28 3.22 0.60 o 0 -2 1 3729.29 3655.04 26.67 o 1 -2 1 2632.52 2621.24 41.38 o 2 -2 1 351.08 340.50 21.32 o 3 -2 1 1290.65 1353.04 8.33 o 4 -2 1 179.48 160.12 9.63 o 5 -2 1 23.77 22.28 1.08 o 6 -2 1 248.37 252.43 5.58 o 7 -2 1 378.18 378.75 25.70 o 8 -2 1 57.32 62.30 3.20 o 9 -2 1 37.39 43.99 3.04 o -10 -1 1 9.81 12.14 2.17 o -9 -1 1 157.99 189.79 6.27 o -8 -1 1 28.68 24.31 2.41 o -7 -1 1 8.27 6.40 1.66 o -6 -1 1 254.54 233.94 3.44 o -5 -1 1 36.45 49.28 1.51 o -4 -1 1 8.89 8.51 0.79 o -3 -1 1 1747.16 1716.91 9.49 o -2 -1 1 3218.94 3152.60 30.41 o -1 -1 1 5566.92 4726.43 139.02 o 0 -1 1 15.36 15.48 5.51 o 1 -1 1 245.36 235.94 8.19 o 2 -1 1 72.70 75.93 1.88 o 3 -1 1 1660.24 1689.07 13.09 o 4 -1 1 1224.33 1338.12 11.74 o 5 -1 1 922.58 1036.31 10.66 o 6 -1 1 8.05 7.74 1.34 o 7 -1 1 479.96 501.71 19.85 o 8 -1 1 217.90 225.78 5.94 o 9 -1 1 0.53 0.65 1.50 o 10 -1 1 32.46 38.96 3.25 o -10 0 1 7.34 5.49 1.87 o -9 0 1 39.47 32.82 2.81 o -8 0 1 179.82 178.32 5.43 o -7 0 1 34.61 41.13 2.72 o -6 0 1 46.97 42.72 1.11 o -5 0 1 1742.48 1876.40 10.06 o -4 0 1 317.02 373.07 7.55 o -3 0 1 478.82 605.95 16.82 o -2 0 1 591.31 611.79 6.08 o -1 0 1 3.02 6.74 0.61 o 0 0 1 33.38 22.01 0.79 o 1 0 1 8650.34 10099.82 63.37 o 2 0 1 3035.89 3781.26 25.50 o 3 0 1 38.59 43.41 1.81 o 5 0 1 4.53 0.89 0.68 o 6 0 1 8.88 7.69 0.90 o 7 0 1 165.71 171.65 3.31 o 8 0 1 235.70 262.88 6.85 o 9 0 1 28.10 37.94 3.02 o 10 0 1 9.66 13.73 2.44 o -10 1 1 7.90 5.45 1.94 o -9 1 1 24.22 26.91 2.44 o -8 1 1 116.12 115.41 4.24 o -7 1 1 96.41 106.16 3.76 o -6 1 1 380.09 398.98 6.96 o -5 1 1 361.49 370.38 6.74 o -4 1 1 268.78 228.07 4.27 o -3 1 1 42.80 46.06 1.59 o -2 1 1 2.65 3.27 0.43 o -1 1 1 4772.07 4490.41 93.43 o 0 1 1 1644.97 1660.36 15.53 o 1 1 1 458.24 505.13 6.01 o 2 1 1 3064.26 3195.85 22.63 o 3 1 1 113.33 134.61 3.36 o 4 1 1 29.99 26.84 1.73 o 5 1 1 835.31 796.48 9.92 o 6 1 1 45.26 49.48 2.62 o 7 1 1 52.78 58.38 3.02 o 8 1 1 199.01 216.50 6.66 o 9 1 1 21.86 23.37 2.70 o 10 1 1 5.32 5.49 1.97 o -11 2 1 1.11 0.47 2.46 o -10 2 1 17.02 23.45 3.14 o -8 2 1 107.33 108.01 4.00 o -7 2 1 2340.61 2439.13 15.83 o -6 2 1 480.93 501.78 8.40 o -5 2 1 29.62 24.38 0.93 o -4 2 1 1555.21 1508.28 11.39 o -3 2 1 1320.67 1317.59 21.36 o -2 2 1 3526.92 3266.59 59.03 o -1 2 1 3664.42 3650.29 51.16 o 0 2 1 1215.11 1314.47 11.74 o 1 2 1 1.37 0.18 0.94 o 2 2 1 3812.32 3736.09 27.19 o 3 2 1 1532.01 1607.17 15.62 o 4 2 1 27.64 27.63 1.97 o 5 2 1 251.62 263.43 5.85 o 6 2 1 226.06 238.82 6.07 o 7 2 1 56.51 44.84 2.89 o 9 2 1 60.46 67.38 4.29 o -11 3 1 23.46 33.66 3.98 o -10 3 1 68.72 73.86 4.92 o -9 3 1 244.04 247.11 8.05 o -8 3 1 122.25 128.62 5.51 o -7 3 1 0.74 0.54 1.06 o -6 3 1 306.72 286.75 6.00 o -5 3 1 18.60 15.59 0.87 o -4 3 1 0.99 1.26 0.56 o -3 3 1 3070.95 3165.97 13.34 o -2 3 1 254.22 273.19 2.73 o -1 3 1 9.44 13.34 0.79 o 0 3 1 2244.79 2177.36 18.58 o 1 3 1 742.49 752.94 9.70 o 2 3 1 370.48 403.48 7.18 o 3 3 1 769.72 736.12 10.09 o 4 3 1 127.86 121.57 4.05 o 5 3 1 22.41 19.46 1.96 o 6 3 1 1.32 0.57 1.21 o 7 3 1 118.72 119.10 4.56 o -10 4 1 9.79 11.57 2.55 o -9 4 1 12.77 12.15 2.52 o -8 4 1 77.71 76.51 4.43 o -7 4 1 273.23 259.95 7.58 o -6 4 1 1142.20 1065.65 13.90 o -5 4 1 141.00 139.28 4.27 o -4 4 1 593.61 661.86 12.11 o -3 4 1 397.72 361.67 5.62 o -2 4 1 145.28 187.70 4.37 o -1 4 1 141.73 136.40 4.84 o 0 4 1 1256.01 1382.38 15.50 o 1 4 1 172.05 184.41 5.26 o 2 4 1 5.90 6.72 1.65 o 3 4 1 175.65 189.00 5.59 o 4 4 1 11.78 10.71 1.86 o 5 4 1 38.80 38.11 2.83 o 6 4 1 380.30 358.31 8.31 o 7 4 1 70.11 70.26 3.99 o -10 5 1 2.65 2.84 2.23 o -9 5 1 76.32 74.79 4.72 o -8 5 1 146.45 137.22 6.02 o -7 5 1 1.17 0.37 1.53 o -6 5 1 236.69 206.28 7.60 o -5 5 1 411.93 389.37 9.07 o -4 5 1 70.25 79.30 2.84 o -3 5 1 505.51 511.82 9.87 o -2 5 1 1289.26 1323.70 27.91 o -1 5 1 11.09 9.84 1.71 o 0 5 1 141.87 156.63 5.22 o 1 5 1 285.26 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