#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:42:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181187 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/66/2226698.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_2226698_Fobs loop_ _publ_author_name 'Lim, Shao Liang' 'Ng, Chew Hee' 'Teoh, Siang Guan' 'Loh, Wan-Sin' 'Fun, Hoong-Kun' _publ_section_title ; Diaqua(1,4,8,11-tetraazacyclotetradecane)nickel(II) fumarate tetrahydrate ; _journal_coeditor_code TK2677 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m737 _journal_page_last m738 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.165 _cell_angle_beta 79.207 _cell_angle_gamma 85.227 _cell_length_a 6.9913 _cell_length_b 8.8313 _cell_length_c 9.3147 _exptl_crystal_F_000 258.00 _reflns_d_resolution_high 0.6355 _cod_data_source_file tk2677Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nicyfu_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 55.75 _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 0 473.22 522.78 11.23 o 3 0 0 41.18 44.74 0.64 o 5 0 0 24.17 39.42 0.56 o 6 0 0 202.62 238.97 2.53 o 7 0 0 25.84 18.21 0.61 o 8 0 0 38.10 37.98 1.96 o 9 0 0 13.14 12.64 0.97 o 10 0 0 102.40 94.76 3.09 o -10 1 0 28.05 28.51 1.57 o -9 1 0 294.60 304.90 8.86 o -8 1 0 0.90 2.66 1.93 o -7 1 0 985.73 1106.44 16.51 o -6 1 0 84.48 83.79 1.24 o -5 1 0 866.60 937.39 7.96 o -4 1 0 292.23 341.94 3.37 o -3 1 0 1836.52 -0.16 0.08 o 4 1 0 1161.61 1454.11 11.09 o 5 1 0 562.87 717.99 6.72 o 6 1 0 308.00 342.32 5.98 o 7 1 0 136.47 135.14 2.53 o 8 1 0 12.69 13.02 0.66 o 9 1 0 9.24 9.70 1.04 o 10 1 0 79.38 83.69 2.84 o -10 2 0 191.89 194.08 5.27 o -9 2 0 46.17 47.59 1.97 o -8 2 0 454.34 478.90 7.66 o -7 2 0 628.66 669.63 8.65 o -6 2 0 739.93 874.15 8.36 o -5 2 0 654.49 668.57 6.43 o -4 2 0 1340.21 1769.98 18.25 o -3 2 0 569.53 661.94 6.24 o -2 2 0 231.61 179.40 2.97 o 0 2 0 148.81 174.85 2.80 o 1 2 0 174.17 191.53 3.09 o 2 2 0 19.20 27.18 0.42 o 3 2 0 1415.23 1786.47 33.74 o 4 2 0 12.18 11.42 0.26 o 5 2 0 619.20 752.63 7.82 o 6 2 0 86.41 92.11 1.33 o 7 2 0 288.22 298.50 4.11 o 8 2 0 3.13 2.37 0.38 o 9 2 0 38.43 39.95 1.17 o 10 2 0 9.09 9.58 1.03 o -10 3 0 18.55 18.95 1.38 o -9 3 0 13.76 14.07 1.14 o -8 3 0 67.46 68.86 1.35 o -7 3 0 332.41 335.14 4.61 o -6 3 0 222.66 239.81 2.93 o -5 3 0 765.24 855.40 8.16 o -4 3 0 1571.81 2177.12 26.79 o -3 3 0 1266.10 1597.26 19.25 o -1 3 0 1535.39 -0.13 0.06 o 0 3 0 2863.30 -0.14 0.07 o 2 3 0 846.18 957.37 13.04 o 3 3 0 328.80 334.43 2.96 o 4 3 0 26.35 20.69 0.41 o 5 3 0 226.18 234.83 3.72 o 6 3 0 133.39 121.55 1.92 o 7 3 0 253.99 250.47 3.57 o 8 3 0 9.85 11.50 0.65 o 9 3 0 120.20 119.21 2.43 o 10 3 0 12.55 11.49 1.08 o -10 4 0 33.72 34.15 1.76 o -9 4 0 17.19 16.09 1.21 o -8 4 0 24.34 23.04 1.01 o -7 4 0 49.24 50.43 1.08 o -6 4 0 0.96 1.30 0.25 o -5 4 0 77.14 82.62 0.98 o -4 4 0 315.50 348.21 3.17 o -3 4 0 96.33 90.00 0.98 o -2 4 0 914.47 1173.27 13.26 o -1 4 0 606.24 665.49 6.28 o 1 4 0 2.02 4.52 0.62 o 2 4 0 1206.04 1506.21 15.26 o 3 4 0 152.31 161.51 1.70 o 4 4 0 111.00 105.15 1.13 o 5 4 0 152.68 167.29 2.09 o 6 4 0 209.74 193.89 2.84 o 7 4 0 130.37 127.71 2.09 o 8 4 0 74.38 74.59 1.71 o 9 4 0 162.88 167.37 3.16 o 10 4 0 72.50 75.67 2.61 o -9 5 0 147.78 142.47 4.19 o -8 5 0 131.35 131.52 2.90 o -7 5 0 313.41 311.69 4.37 o -6 5 0 11.66 11.86 0.52 o -5 5 0 349.26 376.44 3.48 o -4 5 0 67.48 54.58 0.74 o -3 5 0 53.42 55.22 0.83 o -2 5 0 97.18 88.78 0.98 o -1 5 0 200.12 200.44 1.90 o 0 5 0 398.32 439.25 4.23 o 1 5 0 27.75 19.28 0.51 o 2 5 0 975.72 1197.29 10.15 o 3 5 0 106.68 117.15 1.63 o 4 5 0 113.34 110.04 1.21 o 5 5 0 123.17 129.33 1.73 o 6 5 0 133.07 127.35 2.06 o 7 5 0 28.44 30.98 0.85 o 8 5 0 46.73 50.40 1.36 o 9 5 0 80.65 83.62 1.89 o -9 6 0 26.29 26.72 1.54 o -8 6 0 113.12 111.03 3.52 o -7 6 0 150.97 158.66 7.60 o -6 6 0 101.29 111.65 2.97 o -5 6 0 523.58 572.61 5.73 o -4 6 0 289.43 283.38 2.72 o -3 6 0 378.90 403.47 3.68 o -2 6 0 357.26 389.09 3.54 o -1 6 0 765.95 875.47 7.55 o 0 6 0 190.68 195.99 2.34 o 1 6 0 468.43 474.47 5.11 o 2 6 0 471.52 513.75 4.57 o 3 6 0 434.49 485.79 4.35 o 4 6 0 58.78 51.93 0.90 o 5 6 0 432.62 449.73 5.09 o 6 6 0 70.95 68.05 1.34 o 7 6 0 73.99 73.99 1.46 o 8 6 0 31.46 29.98 1.03 o 9 6 0 58.27 62.66 1.96 o -9 7 0 11.22 9.96 1.13 o -8 7 0 7.37 5.89 0.88 o -7 7 0 12.94 13.54 0.88 o -6 7 0 5.31 4.91 0.61 o -5 7 0 151.82 160.80 1.93 o -4 7 0 135.47 117.01 1.49 o -3 7 0 111.59 119.00 1.34 o -2 7 0 618.88 665.26 5.88 o -1 7 0 347.30 354.95 3.29 o 0 7 0 450.64 519.09 5.08 o 1 7 0 238.95 226.78 2.43 o 2 7 0 537.20 601.70 5.85 o 3 7 0 223.31 228.64 2.26 o 4 7 0 92.79 84.52 1.30 o 5 7 0 453.42 472.33 5.38 o 6 7 0 25.37 24.79 0.76 o 7 7 0 143.39 138.34 2.30 o 8 7 0 9.75 10.41 0.67 o -8 8 0 95.05 89.63 3.06 o -7 8 0 37.16 35.46 1.74 o -6 8 0 49.46 46.72 3.16 o -5 8 0 97.08 93.08 1.94 o -4 8 0 68.01 58.54 0.95 o -3 8 0 24.77 27.14 0.60 o -2 8 0 399.35 382.48 3.59 o -1 8 0 85.32 80.82 1.02 o 0 8 0 441.41 464.94 4.66 o 1 8 0 100.01 95.41 1.26 o 2 8 0 651.77 698.09 7.73 o 3 8 0 21.49 18.39 0.63 o 4 8 0 264.61 260.40 3.21 o 5 8 0 83.68 86.09 1.39 o 6 8 0 82.68 79.04 1.53 o 7 8 0 5.84 5.80 0.46 o -7 9 0 204.33 202.04 5.49 o -6 9 0 93.97 94.84 3.12 o -5 9 0 361.59 366.06 9.77 o -4 9 0 49.57 50.03 1.09 o -3 9 0 206.45 210.18 2.82 o -2 9 0 166.30 152.91 1.88 o -1 9 0 164.38 161.24 1.95 o 0 9 0 92.13 88.97 1.24 o 1 9 0 277.22 279.57 3.44 o 2 9 0 148.33 148.90 2.06 o 3 9 0 158.24 150.08 2.40 o 4 9 0 51.12 48.29 1.13 o 5 9 0 254.43 258.88 3.79 o 6 9 0 0.93 1.23 0.51 o 7 9 0 75.88 81.18 3.39 o -6 10 0 148.01 144.47 4.26 o -5 10 0 163.44 163.50 3.61 o -4 10 0 150.54 156.56 3.07 o -3 10 0 105.22 104.19 1.77 o -2 10 0 310.50 314.45 3.98 o -1 10 0 6.72 6.17 0.60 o 0 10 0 164.31 171.88 2.09 o 1 10 0 8.67 7.94 0.39 o 2 10 0 161.87 171.55 2.69 o 3 10 0 0.84 1.46 0.32 o 4 10 0 113.48 118.12 2.79 o 5 10 0 30.69 28.64 1.31 o 6 10 0 12.95 13.18 1.04 o -5 11 0 173.39 173.57 4.86 o -4 11 0 20.10 17.58 0.98 o -3 11 0 248.52 252.37 6.91 o -2 11 0 85.90 76.88 1.53 o -1 11 0 104.56 107.54 2.61 o 0 11 0 30.34 26.24 0.81 o 1 11 0 98.35 96.25 1.92 o 2 11 0 6.41 4.88 0.51 o 3 11 0 22.56 20.05 1.15 o 4 11 0 11.60 12.49 1.04 o 5 11 0 43.66 42.85 1.66 o 6 11 0 0.54 0.18 0.78 o -4 12 0 37.79 37.23 1.43 o -3 12 0 51.46 49.47 1.37 o -2 12 0 128.63 122.72 2.36 o -1 12 0 16.05 15.47 1.40 o 0 12 0 127.93 124.32 2.07 o 1 12 0 35.55 34.63 1.11 o 2 12 0 34.74 31.59 1.11 o 3 12 0 14.44 13.60 0.91 o 4 12 0 23.75 24.51 1.15 o -1 13 0 3.75 2.84 0.64 o 0 13 0 91.30 90.49 2.35 o 1 13 0 15.52 16.31 1.03 o 2 13 0 35.07 36.26 1.41 o -4 -12 1 25.15 23.10 1.81 o -3 -12 1 94.68 90.09 3.46 o -2 -12 1 0.97 1.64 0.88 o -1 -12 1 115.12 118.40 2.33 o 0 -12 1 24.23 22.70 0.96 o 1 -12 1 78.93 77.99 1.79 o 2 -12 1 49.53 44.38 1.53 o 3 -12 1 109.49 105.13 3.09 o -5 -11 1 105.27 106.17 3.76 o -4 -11 1 240.98 254.19 5.03 o -3 -11 1 102.33 97.67 4.05 o -2 -11 1 74.29 79.70 2.66 o -1 -11 1 103.71 92.69 1.90 o 0 -11 1 83.40 78.01 2.39 o 1 -11 1 28.82 28.50 1.60 o 2 -11 1 110.72 105.03 2.28 o 3 -11 1 96.31 93.44 1.95 o 4 -11 1 80.67 80.17 2.68 o 5 -11 1 62.42 58.45 2.41 o -6 -10 1 15.57 15.53 1.31 o -5 -10 1 61.38 64.44 2.77 o -4 -10 1 121.00 126.62 2.96 o -3 -10 1 56.28 56.28 1.77 o -2 -10 1 94.61 96.13 2.41 o -1 -10 1 60.55 60.20 1.82 o 0 -10 1 117.55 112.50 1.81 o 1 -10 1 2.72 2.09 0.35 o 2 -10 1 167.76 159.81 2.37 o 3 -10 1 7.16 6.41 0.50 o 4 -10 1 98.69 99.95 2.10 o 5 -10 1 37.27 34.05 1.75 o 6 -10 1 122.30 117.42 3.75 o -7 -9 1 69.78 70.04 1.99 o -6 -9 1 2.52 2.03 0.43 o -5 -9 1 186.11 186.17 3.03 o -4 -9 1 22.60 25.15 0.89 o -3 -9 1 221.29 207.90 4.03 o -2 -9 1 26.32 27.15 1.15 o -1 -9 1 352.55 363.73 5.12 o 0 -9 1 48.32 46.17 0.99 o 1 -9 1 37.70 39.75 0.80 o 2 -9 1 159.02 146.15 2.13 o 3 -9 1 2.34 2.45 0.34 o 4 -9 1 85.89 85.29 1.52 o 5 -9 1 2.82 2.67 0.45 o 6 -9 1 176.99 164.26 4.69 o 7 -9 1 4.74 5.59 0.93 o -8 -8 1 119.42 117.68 3.59 o -7 -8 1 40.84 39.65 1.39 o -6 -8 1 34.26 33.06 1.01 o -5 -8 1 193.57 191.92 3.36 o -4 -8 1 46.34 44.90 1.11 o -3 -8 1 261.02 248.91 3.04 o -2 -8 1 59.20 65.62 1.02 o -1 -8 1 766.04 806.89 7.74 o 0 -8 1 51.33 52.26 1.00 o 1 -8 1 536.52 545.19 6.07 o 2 -8 1 156.07 143.67 1.79 o 3 -8 1 256.65 258.43 2.87 o 4 -8 1 10.03 8.85 0.50 o 5 -8 1 189.52 192.79 3.20 o 6 -8 1 13.16 12.18 0.85 o 7 -8 1 78.81 76.25 2.76 o 8 -8 1 12.19 12.99 1.28 o -9 -7 1 0.95 1.69 0.67 o -8 -7 1 121.11 123.08 3.68 o -7 -7 1 0.63 1.13 0.43 o -6 -7 1 92.29 95.84 1.93 o -5 -7 1 60.77 60.07 1.10 o -4 -7 1 147.48 146.92 1.96 o -3 -7 1 38.97 34.83 0.63 o -2 -7 1 338.31 367.93 3.40 o -1 -7 1 233.77 227.22 2.22 o 0 -7 1 362.23 388.03 3.89 o 1 -7 1 268.60 241.43 2.56 o 2 -7 1 847.07 933.26 8.08 o 3 -7 1 104.53 93.81 1.28 o 4 -7 1 273.73 266.04 2.92 o 5 -7 1 120.73 112.26 2.05 o 6 -7 1 68.80 63.99 1.79 o 7 -7 1 15.96 17.16 0.97 o 8 -7 1 10.83 9.39 1.09 o -9 -6 1 63.07 62.69 2.34 o -8 -6 1 113.67 103.91 3.23 o -7 -6 1 50.59 50.10 1.28 o -6 -6 1 124.93 125.88 1.91 o -5 -6 1 284.56 279.96 3.34 o -4 -6 1 125.74 126.45 1.52 o -3 -6 1 189.93 193.28 2.10 o -2 -6 1 456.41 499.57 4.45 o -1 -6 1 309.57 320.75 3.57 o 0 -6 1 424.63 433.05 7.16 o 1 -6 1 331.39 331.82 3.62 o 2 -6 1 1178.51 1420.43 12.06 o 3 -6 1 78.76 74.15 0.90 o 4 -6 1 653.27 679.93 6.60 o 5 -6 1 168.46 162.85 2.22 o 6 -6 1 207.94 207.95 3.27 o 7 -6 1 19.06 18.55 0.95 o 8 -6 1 49.31 47.59 1.60 o 9 -6 1 9.97 10.62 1.16 o -9 -5 1 121.05 116.99 3.51 o -8 -5 1 102.82 102.24 2.12 o -7 -5 1 176.97 172.41 3.15 o -6 -5 1 158.05 149.93 2.00 o -5 -5 1 838.71 897.50 8.47 o -4 -5 1 50.22 49.02 0.75 o -3 -5 1 980.41 1140.86 9.72 o -2 -5 1 319.71 359.11 3.73 o 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277.21 286.93 2.64 o -4 -3 1 528.44 611.06 4.88 o -3 -3 1 507.83 550.38 4.39 o -1 -3 1 108.07 102.57 1.43 o 0 -3 1 2630.05 -0.19 0.10 o 1 -3 1 151.78 151.18 2.37 o 2 -3 1 1529.24 2016.33 37.96 o 3 -3 1 123.45 166.78 1.75 o 4 -3 1 1044.51 1331.41 12.44 o 5 -3 1 7.96 9.43 0.34 o 6 -3 1 88.53 94.60 1.21 o 7 -3 1 1.97 1.79 0.38 o 8 -3 1 69.48 69.90 2.39 o 9 -3 1 1.21 1.55 0.62 o 10 -3 1 15.65 14.75 1.24 o -10 -2 1 75.57 75.94 2.52 o -9 -2 1 126.42 122.08 2.47 o -8 -2 1 54.39 50.80 1.33 o -7 -2 1 208.25 203.74 3.58 o -6 -2 1 189.55 165.58 2.43 o -5 -2 1 644.62 776.67 6.16 o -4 -2 1 1.17 3.20 0.15 o -2 -2 1 4.60 2.46 0.21 o 0 -2 1 1.80 0.64 0.21 o 2 -2 1 18.12 2.82 0.26 o 3 -2 1 226.68 272.97 2.69 o 4 -2 1 557.00 610.33 5.84 o 5 -2 1 164.09 180.93 1.95 o 6 -2 1 54.28 55.16 0.82 o 7 -2 1 208.21 222.00 2.44 o 8 -2 1 34.11 34.54 1.20 o 9 -2 1 61.56 59.09 2.25 o 10 -2 1 9.26 8.00 1.00 o -10 -1 1 195.20 210.00 3.79 o -9 -1 1 31.98 30.35 1.78 o -8 -1 1 190.88 195.86 3.52 o -7 -1 1 25.14 18.70 0.74 o -6 -1 1 582.11 620.41 11.18 o -5 -1 1 19.19 25.26 0.39 o -4 -1 1 439.87 454.11 3.94 o -3 -1 1 644.44 760.86 6.39 o -2 -1 1 746.38 984.63 11.14 o -1 -1 1 79.08 93.09 1.48 o 1 -1 1 38.88 49.76 0.93 o 2 -1 1 165.65 144.14 1.89 o 3 -1 1 88.64 85.79 1.07 o 4 -1 1 914.46 1092.81 11.39 o 5 -1 1 4.59 11.73 0.46 o 6 -1 1 163.65 171.59 1.91 o 7 -1 1 79.11 78.98 1.09 o 8 -1 1 78.14 84.27 2.03 o 9 -1 1 13.84 13.90 1.12 o 10 -1 1 39.57 38.89 1.88 o -10 0 1 85.93 92.35 2.03 o -9 0 1 144.10 144.65 2.80 o -8 0 1 28.62 26.38 0.93 o -7 0 1 260.64 257.52 4.37 o -6 0 1 66.88 55.79 1.31 o -5 0 1 306.72 363.14 3.54 o -4 0 1 2.48 1.98 0.24 o -2 0 1 1.26 1.05 0.25 o 2 0 1 372.08 382.34 7.08 o 3 0 1 188.69 268.87 3.48 o 4 0 1 700.06 745.04 9.87 o 5 0 1 1.11 4.36 0.21 o 6 0 1 89.40 97.14 1.34 o 7 0 1 123.89 103.46 1.33 o 8 0 1 21.47 20.76 0.86 o 9 0 1 41.57 36.19 1.72 o 10 0 1 22.00 20.34 1.36 o -10 1 1 164.78 172.42 4.65 o -9 1 1 26.92 25.75 0.95 o -8 1 1 164.31 162.36 3.02 o -7 1 1 99.69 101.86 2.21 o -6 1 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