#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:36:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181262 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/40/2234033.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_2234033_Fobs loop_ _publ_author_name 'Omar, Siti Aminah' 'Ravoof, Thahira B. S. A.' 'Mohamed Tahir, Mohamed Ibrahim' 'Crouse, Karen A.' _publ_section_title ; {S-Benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II) monohydrate ; _journal_coeditor_code WM2591 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m316 _journal_page_last m317 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_date 12-01-30 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 111.404(3) _cell_angle_gamma 90 _cell_length_a 16.2165(5) _cell_length_b 13.2474(3) _cell_length_c 15.5935(3) _cod_data_source_file wm2591Isup2.hkl _cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 38006.19 0.00 477.79 x 3 0 0 19.99 0.00 4.45 x 4 0 0 6945.98 7311.15 106.71 o 5 0 0 8784.34 8697.57 134.98 o 6 0 0 226.99 334.24 10.56 o 7 0 0 25768.49 25267.56 356.89 o 8 0 0 2460.46 2273.58 56.87 o 9 0 0 1759.47 1817.17 48.39 o 10 0 0 196.65 217.23 17.36 o 11 0 0 2305.09 2341.35 61.51 o 12 0 0 373.82 407.76 45.29 o 13 0 0 2874.68 2900.24 136.16 o 14 0 0 -2.16 12.84 20.05 o 15 0 0 640.88 708.28 68.46 o 16 0 0 1141.55 1051.22 95.74 o 17 0 0 178.28 150.79 28.91 o 18 0 0 56.06 39.08 23.35 o 19 0 0 184.41 104.25 42.84 o 2 1 0 2128.11 0.00 31.34 x 3 1 0 13042.25 13233.47 147.48 o 4 1 0 922.69 717.38 21.37 o 5 1 0 106.81 97.92 7.05 o 6 1 0 3010.21 3148.18 52.18 o 7 1 0 15.92 18.97 8.67 o 8 1 0 69.18 40.85 14.14 o 9 1 0 1967.25 1985.26 47.01 o 10 1 0 1.47 1.47 8.78 o 11 1 0 329.77 330.46 20.46 o 12 1 0 652.82 636.45 42.34 o 13 1 0 4793.51 4531.81 129.19 o 14 1 0 892.30 978.08 54.48 o 15 1 0 2562.39 2549.33 79.70 o 16 1 0 294.51 291.95 29.15 o 17 1 0 68.03 62.53 21.74 o 18 1 0 155.85 89.52 31.96 o 19 1 0 12.45 28.65 18.46 o 0 2 0 34771.39 0.00 638.90 x 1 2 0 9168.86 0.00 125.50 x 2 2 0 769.51 671.26 14.34 o 3 2 0 95.75 48.22 5.33 o 4 2 0 1026.89 661.63 30.31 o 5 2 0 3207.92 3675.67 45.15 o 6 2 0 440.38 497.74 15.15 o 7 2 0 3972.87 3830.09 58.24 o 8 2 0 623.04 610.94 21.36 o 9 2 0 70.63 49.59 12.08 o 10 2 0 420.14 490.28 24.59 o 11 2 0 2918.35 3016.01 58.27 o 12 2 0 227.77 223.51 16.94 o 13 2 0 397.28 424.30 29.40 o 14 2 0 1017.31 1239.52 56.73 o 15 2 0 96.42 101.59 23.40 o 16 2 0 524.43 519.02 44.60 o 17 2 0 3.78 0.54 17.13 o 18 2 0 784.60 844.84 59.18 o 19 2 0 277.91 303.77 52.28 o 20 2 0 -39.39 54.35 40.17 o 1 3 0 3320.71 2809.64 33.51 o 2 3 0 1132.21 1173.51 17.93 o 3 3 0 2826.80 3006.31 38.50 o 4 3 0 1147.16 885.90 22.88 o 5 3 0 2586.21 2589.44 44.33 o 6 3 0 13006.41 12355.30 193.78 o 7 3 0 2468.43 2443.05 47.99 o 8 3 0 2349.43 2677.63 49.04 o 9 3 0 2415.25 2424.44 52.32 o 10 3 0 413.52 407.78 29.74 o 11 3 0 429.68 471.27 31.91 o 12 3 0 43.99 29.56 15.58 o 13 3 0 4565.10 4664.52 123.10 o 14 3 0 416.69 424.19 36.77 o 15 3 0 4364.55 4390.04 128.90 o 16 3 0 53.60 44.42 21.14 o 17 3 0 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19.56 o 13 7 0 119.72 126.42 20.82 o 14 7 0 11.07 20.07 29.14 o 15 7 0 152.96 140.37 38.29 o 16 7 0 92.65 29.13 37.42 o 17 7 0 179.38 196.25 44.69 o 0 8 0 3552.65 3650.10 101.94 o 1 8 0 3566.55 3512.75 72.79 o 2 8 0 942.59 1115.01 39.43 o 3 8 0 7812.70 7815.86 103.15 o 4 8 0 340.35 423.35 17.01 o 5 8 0 4383.58 4455.28 80.95 o 6 8 0 1300.81 1377.17 40.62 o 7 8 0 442.31 489.54 24.47 o 8 8 0 730.81 838.80 31.70 o 9 8 0 113.94 131.82 14.87 o 10 8 0 152.75 178.46 16.15 o 11 8 0 196.02 259.74 19.25 o 12 8 0 172.75 253.40 24.62 o 13 8 0 15.77 20.31 16.54 o 14 8 0 62.22 42.64 26.50 o 15 8 0 32.59 5.46 27.21 o 16 8 0 338.30 321.70 56.29 o 1 9 0 258.22 270.34 15.24 o 2 9 0 4160.05 4193.49 83.05 o 3 9 0 7369.47 7403.11 121.67 o 4 9 0 10031.31 10163.17 128.80 o 5 9 0 1597.11 1667.47 46.03 o 6 9 0 1212.75 1179.75 40.63 o 7 9 0 1073.74 1074.24 39.08 o 8 9 0 -8.79 8.89 9.70 o 9 9 0 12.27 1.79 11.32 o 10 9 0 3099.10 2918.52 97.29 o 11 9 0 258.25 293.73 29.58 o 12 9 0 203.41 224.51 28.48 o 13 9 0 40.28 38.09 27.71 o 14 9 0 7.80 31.26 24.85 o 15 9 0 2.43 62.04 27.52 o 16 9 0 23.11 64.84 29.18 o 0 10 0 -11.54 16.52 13.51 o 1 10 0 898.48 876.45 29.92 o 2 10 0 12.24 9.52 7.34 o 3 10 0 344.60 433.32 23.06 o 4 10 0 869.18 794.22 37.17 o 5 10 0 1747.23 1817.02 49.98 o 6 10 0 63.14 99.86 11.61 o 7 10 0 203.59 229.84 18.91 o 8 10 0 -14.85 3.12 15.65 o 9 10 0 468.06 561.86 36.82 o 10 10 0 636.00 699.50 44.33 o 11 10 0 3915.70 3862.24 117.90 o 12 10 0 169.38 170.73 25.51 o 13 10 0 515.11 540.90 61.67 o 14 10 0 216.04 154.95 44.65 o 15 10 0 415.33 469.37 62.87 o 1 11 0 4511.87 4359.35 78.13 o 2 11 0 197.03 247.45 15.13 o 3 11 0 2783.18 2718.36 71.29 o 4 11 0 4.88 5.45 10.09 o 5 11 0 160.41 186.60 22.36 o 6 11 0 651.81 685.71 42.28 o 7 11 0 447.10 434.12 35.38 o 8 11 0 110.76 109.14 21.84 o 9 11 0 357.81 396.91 34.78 o 10 11 0 997.52 1019.88 57.15 o 11 11 0 113.10 110.03 24.96 o 12 11 0 259.10 238.80 32.18 o 13 11 0 173.31 121.66 40.51 o 14 11 0 339.61 390.36 55.70 o 15 11 0 25.35 54.71 30.41 o 0 12 0 2734.29 2793.99 136.69 o 1 12 0 0.91 17.83 8.66 o 2 12 0 79.98 70.96 20.93 o 3 12 0 1083.80 1086.55 44.86 o 4 12 0 855.47 830.03 40.58 o 5 12 0 2219.93 2294.60 80.38 o 6 12 0 55.34 88.01 17.71 o 7 12 0 659.68 591.75 45.97 o 8 12 0 -20.89 4.70 15.70 o 9 12 0 153.72 163.37 26.37 o 10 12 0 255.98 241.93 31.33 o 11 12 0 2376.66 2333.48 94.64 o 12 12 0 2143.40 2120.40 91.13 o 13 12 0 41.49 46.76 30.72 o 14 12 0 53.08 52.92 35.17 o 1 13 0 11.22 8.45 19.26 o 2 13 0 593.01 632.36 47.45 o 3 13 0 436.80 453.34 41.66 o 4 13 0 2771.45 2781.92 104.64 o 5 13 0 153.42 150.48 41.06 o 6 13 0 244.49 320.87 44.66 o 7 13 0 50.14 31.04 31.26 o 8 13 0 54.38 56.04 26.45 o 9 13 0 -3.97 0.89 29.02 o 10 13 0 527.60 442.98 68.39 o 11 13 0 272.37 197.86 54.78 o 12 13 0 25.31 27.43 28.05 o 0 14 0 3490.50 3703.89 173.00 o 1 14 0 1.30 0.37 17.37 o 2 14 0 116.09 113.36 25.14 o 3 14 0 344.49 388.43 38.91 o 4 14 0 129.47 109.11 42.25 o 5 14 0 8.22 71.72 25.18 o 6 14 0 208.45 231.91 51.73 o 7 14 0 493.79 373.14 68.06 o 8 14 0 38.28 78.56 31.49 o 9 14 0 86.67 71.40 35.79 o 10 14 0 -19.26 16.38 30.31 o 11 14 0 -91.53 0.71 39.66 o 12 14 0 588.21 580.77 78.48 o 1 15 0 6630.36 6269.79 184.09 o 2 15 0 -20.91 2.08 23.77 o 3 15 0 398.27 458.95 45.12 o 4 15 0 216.99 204.72 50.20 o 5 15 0 41.44 25.72 36.70 o 6 15 0 871.55 983.26 90.82 o 7 15 0 86.89 118.37 31.91 o 8 15 0 407.75 540.25 65.48 o 9 15 0 257.11 235.19 52.29 o 0 16 0 7.96 121.72 30.10 o 1 16 0 686.44 653.62 57.10 o 2 16 0 687.28 629.47 57.84 o 3 16 0 -31.47 9.42 38.21 o 4 16 0 217.34 232.51 49.83 o 5 16 0 11.85 11.20 35.16 o -20 1 1 546.28 474.81 73.10 o -19 1 1 565.42 512.79 52.40 o -18 1 1 -21.55 12.94 21.31 o -17 1 1 65.82 52.37 17.24 o -16 1 1 1414.66 1443.96 73.52 o -15 1 1 34.85 37.24 15.91 o -14 1 1 23.00 18.67 14.85 o -13 1 1 2400.27 2343.71 84.55 o -12 1 1 347.74 375.40 21.76 o -11 1 1 1694.76 1719.28 46.52 o -10 1 1 1564.62 1723.38 33.39 o -9 1 1 21806.16 21501.12 261.99 o -8 1 1 1146.68 1293.17 25.56 o -7 1 1 8.39 6.59 4.31 o -6 1 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