#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:41:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181276 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235471.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_2235471_Fobs loop_ _publ_author_name 'Takjoo, Reza' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; [2-(1-{2-[Azanidyl(ethylsulfanyl)methylidene-\kN]hydrazin-1-ylidene-\kN^1^}ethyl)phenolato-\kO](pyridine-\kN)nickel(II) ; _journal_coeditor_code HB6842 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m911 _journal_volume 68 _journal_year 2012 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.2956 _cell_length_b 9.8463 _cell_length_c 21.7489 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7680 _cod_data_source_file hb6842Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P212121 1501 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.66 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 0 132.36 124.46 13.82 o 4 0 0 15353.65 15267.84 253.13 o 6 0 0 400.10 401.48 40.71 o 8 0 0 2407.62 2700.07 212.12 o 1 1 0 78.81 64.23 5.89 o 2 1 0 61830.87 59392.08 550.43 o 3 1 0 21.58 25.92 6.76 o 4 1 0 1424.19 1418.59 46.12 o 5 1 0 26.80 27.15 10.52 o 6 1 0 1016.63 958.42 43.41 o 7 1 0 443.59 504.10 49.00 o 8 1 0 560.30 691.46 79.57 o 9 1 0 1.04 31.35 41.81 o 1 2 0 5.00 9.48 7.01 o 2 2 0 10240.79 10504.80 126.59 o 3 2 0 13735.43 13408.22 116.57 o 4 2 0 328.46 298.33 19.65 o 5 2 0 9.38 -3.72 10.57 o 6 2 0 536.31 570.98 37.30 o 7 2 0 1851.11 2007.21 90.01 o 8 2 0 5.00 -16.90 37.41 o 9 2 0 63.49 86.13 51.95 o 1 3 0 3916.78 4072.55 103.28 o 2 3 0 4396.29 4388.63 66.80 o 3 3 0 301.85 241.10 16.37 o 4 3 0 1151.38 1161.83 37.39 o 5 3 0 13097.71 13350.96 165.02 o 6 3 0 117.81 222.69 181.67 o 7 3 0 114.54 28.20 35.58 o 8 3 0 129.66 102.01 55.61 o 9 3 0 1707.26 1999.91 204.97 o 1 4 0 2286.02 2568.45 96.81 o 2 4 0 214.81 215.96 31.62 o 3 4 0 4893.74 4811.44 80.80 o 4 4 0 62.40 74.38 11.74 o 5 4 0 295.50 338.26 26.32 o 6 4 0 331.86 311.39 27.68 o 7 4 0 1639.99 1775.46 163.00 o 8 4 0 754.95 1030.16 140.74 o 9 4 0 120.83 161.28 65.25 o 1 5 0 7482.58 8052.67 192.74 o 2 5 0 2794.26 2543.71 107.29 o 3 5 0 1799.70 1880.57 55.09 o 4 5 0 817.26 788.58 34.27 o 5 5 0 3582.98 3500.38 84.40 o 6 5 0 3593.85 3653.11 90.38 o 7 5 0 16.65 -15.01 28.28 o 8 5 0 595.12 619.21 109.58 o 1 6 0 2465.64 2558.94 122.43 o 2 6 0 998.38 883.90 71.22 o 3 6 0 3995.31 3986.54 108.71 o 4 6 0 1067.09 1086.87 75.66 o 5 6 0 21.05 8.90 14.79 o 6 6 0 69.83 95.11 46.61 o 7 6 0 1674.56 1669.41 165.02 o 8 6 0 56.33 137.08 52.19 o 1 7 0 23.08 -1.38 25.37 o 2 7 0 632.50 637.25 67.01 o 3 7 0 3082.01 2990.82 227.58 o 4 7 0 2.60 1.74 14.82 o 5 7 0 22.68 13.62 29.38 o 6 7 0 20.25 14.59 16.91 o 7 7 0 137.09 184.85 67.78 o 0 8 0 5539.77 5404.67 215.20 o 1 8 0 3480.65 3355.63 166.95 o 2 8 0 268.97 209.66 44.37 o 3 8 0 6.36 -11.62 22.19 o 4 8 0 1765.43 1868.46 91.00 o 5 8 0 221.22 185.87 32.96 o 6 8 0 529.89 557.60 96.25 o 7 8 0 572.42 619.51 107.97 o 1 9 0 44.96 39.77 22.30 o 2 9 0 2595.73 2497.07 152.68 o 3 9 0 335.79 351.40 59.66 o 4 9 0 308.18 307.88 42.69 o 5 9 0 490.74 484.31 51.45 o 6 9 0 1235.58 1378.45 143.80 o 0 10 0 1003.25 943.05 106.58 o 1 10 0 645.34 609.99 61.82 o 2 10 0 142.01 208.34 53.60 o 3 10 0 1967.01 2127.13 150.96 o 4 10 0 99.85 113.48 34.63 o 5 10 0 372.34 350.97 55.41 o 1 11 0 2455.08 2212.74 169.81 o 2 11 0 1008.09 871.59 77.85 o 3 11 0 1955.20 1654.94 142.38 o 4 11 0 36.84 -7.73 26.20 o 0 12 0 6.14 -7.39 27.71 o 1 12 0 328.35 284.45 55.18 o 2 12 0 22.83 -12.11 24.57 o 3 12 0 718.26 660.63 72.10 o 1 0 1 1130.04 1162.85 29.51 o 2 0 1 14429.87 14555.19 159.28 o 3 0 1 291.60 256.38 15.88 o 4 0 1 1101.46 1164.57 45.29 o 5 0 1 82.76 62.40 14.25 o 6 0 1 334.80 374.01 27.70 o 7 0 1 29.52 2.89 18.88 o 8 0 1 500.05 561.38 69.78 o 9 0 1 31.85 103.24 61.18 o -9 1 1 488.23 595.91 111.17 o -8 1 1 438.92 572.31 71.97 o -7 1 1 592.95 641.73 47.94 o -6 1 1 2240.53 2170.96 64.60 o -5 1 1 546.38 583.79 30.93 o -4 1 1 2397.80 2493.69 61.53 o -3 1 1 57.07 41.43 11.59 o -2 1 1 32189.24 31821.26 280.88 o 1 1 1 10929.99 10820.20 161.71 o 2 1 1 32140.28 31294.61 129.30 o 3 1 1 58.45 46.05 7.00 o 4 1 1 2297.61 2211.82 45.03 o 5 1 1 473.48 484.53 30.72 o 6 1 1 2011.99 2070.74 62.23 o 7 1 1 628.55 618.62 77.35 o 8 1 1 433.08 383.53 86.24 o 9 1 1 526.36 530.63 112.93 o -9 2 1 146.87 266.48 85.23 o -8 2 1 405.16 487.71 97.71 o -7 2 1 1190.25 1168.86 62.18 o -6 2 1 1238.90 1256.71 50.06 o -5 2 1 1274.16 1286.76 63.86 o -4 2 1 8535.30 8726.06 99.40 o -3 2 1 3450.81 3562.22 51.17 o -2 2 1 803.19 776.78 20.60 o -1 2 1 629.57 640.19 23.83 o 0 2 1 911.92 937.82 45.05 o 1 2 1 702.45 701.17 26.76 o 2 2 1 831.78 796.93 24.60 o 3 2 1 3344.12 3419.59 53.92 o 4 2 1 8562.08 9005.11 146.91 o 5 2 1 1350.44 1412.33 44.15 o 6 2 1 1266.59 1309.88 65.25 o 7 2 1 1141.38 1101.06 126.85 o 8 2 1 459.67 477.36 98.74 o 9 2 1 127.74 139.49 63.96 o -9 3 1 31.49 43.24 43.15 o -8 3 1 564.22 546.84 101.55 o -7 3 1 461.26 429.50 85.24 o -6 3 1 1148.83 1082.62 63.08 o -5 3 1 130.36 115.66 17.22 o -4 3 1 1448.43 1466.49 45.78 o -3 3 1 2892.93 2820.65 52.04 o -2 3 1 788.09 811.51 32.91 o -1 3 1 1260.57 1239.17 68.35 o 0 3 1 86.30 102.16 22.34 o 1 3 1 1309.71 1295.32 61.94 o 2 3 1 911.16 945.12 30.43 o 3 3 1 2882.96 2844.66 56.85 o 4 3 1 1625.24 1700.81 55.87 o 5 3 1 167.36 150.78 18.36 o 6 3 1 1242.55 1199.62 50.41 o 7 3 1 437.13 345.23 76.18 o 8 3 1 550.71 470.26 98.64 o 9 3 1 18.95 -48.15 48.15 o -9 4 1 32.84 42.45 47.17 o -8 4 1 559.81 620.97 108.39 o -7 4 1 316.31 398.45 80.93 o -6 4 1 1341.04 1353.47 109.19 o -5 4 1 2226.62 2258.82 64.58 o -4 4 1 2818.46 2762.54 60.00 o -3 4 1 2366.91 2351.60 50.95 o -2 4 1 25.76 42.80 13.37 o -1 4 1 3632.35 3671.94 112.92 o 0 4 1 3773.02 3871.26 126.23 o 1 4 1 3694.22 3778.61 120.21 o 2 4 1 23.90 39.22 12.27 o 3 4 1 2342.09 2315.28 56.09 o 4 4 1 2867.02 2780.80 59.65 o 5 4 1 2397.04 2410.44 66.17 o 6 4 1 1354.26 1345.71 53.37 o 7 4 1 321.98 245.92 68.54 o 8 4 1 561.73 754.09 121.75 o 9 4 1 27.94 64.37 44.89 o -8 5 1 177.73 120.45 55.50 o -7 5 1 102.65 71.55 46.86 o -6 5 1 129.84 163.48 28.36 o -5 5 1 540.29 533.05 33.60 o -4 5 1 63.67 50.27 11.49 o -3 5 1 2257.02 2312.85 63.71 o -2 5 1 989.66 898.04 62.32 o -1 5 1 2559.08 2676.86 110.19 o 0 5 1 68.00 22.27 20.18 o 1 5 1 2592.20 2545.64 111.97 o 2 5 1 944.13 882.47 66.39 o 3 5 1 2437.33 2285.47 78.70 o 4 5 1 22.83 13.18 10.17 o 5 5 1 479.63 526.82 33.44 o 6 5 1 116.67 148.73 19.85 o 7 5 1 71.09 33.03 19.42 o 8 5 1 232.96 259.11 79.21 o -8 6 1 521.91 544.59 105.49 o -7 6 1 201.53 237.28 68.88 o -6 6 1 266.00 294.76 36.84 o -5 6 1 1152.00 1207.25 87.86 o -4 6 1 725.08 764.40 40.50 o -3 6 1 1973.57 1972.54 76.53 o -2 6 1 1137.78 1101.81 77.47 o -1 6 1 2348.52 2552.99 120.24 o 0 6 1 241.79 236.58 43.41 o 1 6 1 2198.03 2163.99 114.12 o 2 6 1 1209.07 1121.03 81.73 o 3 6 1 2056.13 2117.72 80.08 o 4 6 1 587.83 616.36 64.01 o 5 6 1 905.03 854.90 61.08 o 6 6 1 299.80 358.90 43.67 o 7 6 1 243.41 286.27 40.54 o 8 6 1 404.51 572.65 108.88 o -7 7 1 145.06 148.29 57.90 o -6 7 1 339.92 339.52 40.20 o -5 7 1 820.98 877.70 61.59 o -4 7 1 379.90 406.06 103.96 o -3 7 1 378.66 356.98 36.44 o -2 7 1 195.68 179.32 38.12 o -1 7 1 3187.22 2970.28 142.75 o 0 7 1 4180.06 4033.60 174.16 o 1 7 1 3223.74 3144.66 150.00 o 2 7 1 234.19 235.51 44.80 o 3 7 1 330.98 317.36 58.95 o 4 7 1 216.59 227.56 42.88 o 5 7 1 906.56 868.35 70.13 o 6 7 1 379.16 413.21 48.63 o 7 7 1 115.59 103.08 49.44 o -7 8 1 224.55 156.85 59.99 o -6 8 1 125.02 148.82 53.19 o -5 8 1 306.51 261.09 36.89 o -4 8 1 549.73 602.24 51.23 o -3 8 1 208.40 187.49 39.62 o -2 8 1 748.85 702.80 75.24 o -1 8 1 105.27 93.55 24.86 o 0 8 1 748.17 663.07 75.96 o 1 8 1 101.95 111.60 39.68 o 2 8 1 445.05 505.23 68.59 o 3 8 1 264.96 240.69 32.79 o 4 8 1 639.40 554.25 69.15 o 5 8 1 269.34 292.93 47.04 o 6 8 1 180.22 213.38 54.78 o 7 8 1 188.27 250.92 68.00 o -6 9 1 413.45 478.81 85.77 o -5 9 1 77.24 46.02 40.85 o -4 9 1 343.97 354.97 47.97 o -3 9 1 888.59 938.56 93.16 o -2 9 1 790.80 660.70 79.40 o -1 9 1 255.70 327.55 43.84 o 0 9 1 66.69 107.62 87.74 o 1 9 1 236.28 189.06 49.30 o 2 9 1 875.96 869.77 93.45 o 3 9 1 831.98 806.15 89.13 o 4 9 1 376.75 382.97 63.19 o 5 9 1 87.44 111.59 45.13 o 6 9 1 336.50 406.72 78.48 o -5 10 1 1354.04 1300.88 127.78 o -4 10 1 437.49 410.87 47.84 o -3 10 1 700.35 679.28 85.31 o -2 10 1 284.67 333.66 77.00 o -1 10 1 1172.19 1018.69 105.39 o 0 10 1 36.42 26.98 24.67 o 1 10 1 1412.58 1425.92 91.90 o 2 10 1 226.16 184.06 51.50 o 3 10 1 651.08 675.52 87.86 o 4 10 1 418.38 361.34 66.09 o 5 10 1 1403.53 1411.57 92.25 o -4 11 1 46.90 55.74 34.17 o -3 11 1 500.09 524.60 61.07 o -2 11 1 130.10 123.85 34.77 o -1 11 1 782.55 678.15 75.84 o 0 11 1 13.73 18.25 35.87 o 1 11 1 831.62 818.66 75.45 o 2 11 1 89.38 124.42 35.35 o 3 11 1 469.95 372.16 70.41 o 4 11 1 32.94 92.79 36.86 o -3 12 1 308.49 230.60 44.47 o -2 12 1 70.71 109.57 34.71 o -1 12 1 1266.08 1297.92 134.72 o 0 12 1 441.60 332.73 52.98 o 1 12 1 1136.22 1032.35 89.35 o 2 12 1 74.93 80.95 31.71 o 3 12 1 304.60 228.69 45.20 o 1 0 2 7528.24 7717.81 81.13 o 2 0 2 144.63 138.01 12.74 o 3 0 2 339.06 313.44 18.99 o 4 0 2 480.89 509.81 27.67 o 5 0 2 1100.38 1057.07 44.55 o 6 0 2 744.98 719.04 37.27 o 7 0 2 416.01 391.65 36.83 o 8 0 2 34.23 67.72 32.88 o 9 0 2 1427.14 1653.39 184.23 o -9 1 2 974.65 1176.99 110.15 o -8 1 2 487.75 510.42 69.48 o -7 1 2 675.71 682.89 54.08 o -6 1 2 1869.50 1800.88 59.24 o -5 1 2 1892.74 1852.71 54.48 o -4 1 2 580.57 560.76 35.14 o -3 1 2 968.10 886.25 55.45 o -2 1 2 17548.48 17917.16 92.45 o -1 1 2 1742.93 1753.97 53.48 o 0 1 2 3887.12 3638.30 70.40 o 1 1 2 1417.24 1404.09 41.82 o 2 1 2 16673.86 16757.83 87.54 o 3 1 2 954.94 952.10 25.44 o 4 1 2 593.10 618.39 23.99 o 5 1 2 1907.32 1886.71 57.97 o 6 1 2 1854.69 1771.70 88.72 o 7 1 2 604.00 585.81 47.75 o 8 1 2 567.31 695.53 113.44 o 9 1 2 993.45 973.51 142.42 o -9 2 2 301.69 236.53 75.15 o -8 2 2 1274.32 1457.88 253.82 o -7 2 2 386.33 340.04 53.55 o -6 2 2 1330.61 1306.92 51.44 o -5 2 2 114.98 113.35 19.23 o -4 2 2 7928.25 8066.46 122.97 o -3 2 2 2015.40 2066.61 38.32 o -2 2 2 7643.10 7661.84 74.81 o -1 2 2 30.41 24.13 5.85 o 0 2 2 8509.33 8553.40 138.69 o 1 2 2 64.17 77.25 11.15 o 2 2 2 7859.89 7777.28 72.03 o 3 2 2 1732.73 1683.83 39.70 o 4 2 2 7718.35 7743.96 88.61 o 5 2 2 77.42 53.42 10.84 o 6 2 2 1348.44 1212.59 59.91 o 7 2 2 413.26 361.04 78.26 o 8 2 2 1176.99 1159.29 145.22 o 9 2 2 255.74 239.85 79.06 o -9 3 2 176.39 209.92 73.02 o -8 3 2 337.55 370.47 88.46 o -7 3 2 447.69 383.43 79.77 o -6 3 2 2082.35 2060.32 145.96 o -5 3 2 1603.08 1611.61 53.33 o -4 3 2 4351.06 4403.29 78.88 o -3 3 2 115.13 145.95 12.76 o -2 3 2 219.99 235.54 15.59 o -1 3 2 2825.84 2738.39 90.87 o 0 3 2 122.70 84.60 21.99 o 1 3 2 2980.01 2877.81 95.04 o 2 3 2 224.73 203.14 20.50 o 3 3 2 159.89 179.29 16.06 o 4 3 2 4545.87 4451.00 71.70 o 5 3 2 1562.73 1519.76 50.14 o 6 3 2 2086.73 2019.93 63.43 o 7 3 2 459.09 504.83 90.96 o 8 3 2 384.26 416.54 90.56 o 9 3 2 238.54 222.32 70.52 o -9 4 2 110.28 214.29 76.17 o -8 4 2 159.96 191.25 69.81 o -7 4 2 2505.51 2470.69 189.97 o -6 4 2 142.92 152.20 27.55 o -5 4 2 278.25 274.37 23.56 o -4 4 2 244.64 252.52 23.01 o -3 4 2 4426.65 4368.94 69.08 o -2 4 2 281.86 252.50 22.01 o -1 4 2 4517.73 4635.85 123.79 o 0 4 2 1207.47 1301.77 75.80 o 1 4 2 4657.82 4796.31 139.57 o 2 4 2 270.58 275.54 46.89 o 3 4 2 4634.92 4502.22 178.64 o 4 4 2 246.37 239.09 18.41 o 5 4 2 266.54 282.88 23.54 o 6 4 2 238.64 217.14 22.00 o 7 4 2 2500.84 2475.92 114.42 o 8 4 2 154.61 158.72 69.35 o 9 4 2 94.37 86.55 57.06 o -8 5 2 80.06 27.68 40.38 o -7 5 2 602.31 694.06 106.60 o -6 5 2 167.61 136.32 18.93 o -5 5 2 920.20 1014.52 45.03 o -4 5 2 1660.43 1693.13 54.72 o -3 5 2 1698.73 1727.95 71.47 o -2 5 2 131.95 131.45 19.24 o -1 5 2 2611.97 2792.55 111.09 o 0 5 2 472.46 435.40 51.19 o 1 5 2 2466.67 2498.14 113.36 o 2 5 2 109.43 112.64 27.63 o 3 5 2 1725.21 1715.22 68.98 o 4 5 2 1667.74 1618.26 72.93 o 5 5 2 875.28 831.76 40.89 o 6 5 2 122.65 109.18 27.21 o 7 5 2 657.84 687.25 62.29 o 8 5 2 81.59 0.92 36.99 o -8 6 2 37.42 49.60 46.56 o -7 6 2 41.67 60.15 43.20 o -6 6 2 280.22 318.70 47.40 o -5 6 2 7.90 4.44 11.44 o -4 6 2 950.51 885.67 43.09 o -3 6 2 1.14 0.52 9.65 o -2 6 2 1546.21 1465.88 87.77 o -1 6 2 2211.40 2384.50 114.53 o 0 6 2 2336.12 2250.14 121.70 o 1 6 2 2241.90 2401.96 122.24 o 2 6 2 1527.20 1532.04 63.71 o 3 6 2 5.76 1.97 11.70 o 4 6 2 1075.32 954.52 118.10 o 5 6 2 11.65 8.96 15.88 o 6 6 2 256.75 249.67 37.73 o 7 6 2 17.08 -11.67 19.68 o 8 6 2 59.66 80.72 55.03 o -7 7 2 402.83 563.38 97.82 o -6 7 2 731.98 765.16 57.11 o -5 7 2 358.66 333.07 37.95 o -4 7 2 821.07 725.00 51.76 o -3 7 2 509.72 505.01 57.39 o -2 7 2 5972.66 5963.15 193.08 o -1 7 2 730.81 697.95 52.28 o 0 7 2 0.25 14.68 25.06 o 1 7 2 826.35 921.32 84.38 o 2 7 2 5980.40 5874.86 233.40 o 3 7 2 332.61 307.87 34.13 o 4 7 2 682.85 588.52 69.17 o 5 7 2 423.12 385.97 45.49 o 6 7 2 747.81 726.01 86.14 o 7 7 2 321.79 362.49 81.55 o -7 8 2 3.06 19.01 33.10 o -6 8 2 230.69 208.51 58.92 o -5 8 2 742.32 692.17 55.49 o -4 8 2 403.67 370.96 65.09 o -3 8 2 18.85 21.11 23.90 o -2 8 2 364.97 371.21 57.70 o -1 8 2 1018.96 1009.65 139.09 o 0 8 2 1574.53 1589.96 120.93 o 1 8 2 1055.78 1042.68 97.08 o 2 8 2 327.11 307.80 33.87 o 3 8 2 45.16 61.33 18.35 o 4 8 2 357.74 295.63 54.60 o 5 8 2 661.15 630.21 59.09 o 6 8 2 189.24 165.47 35.08 o 7 8 2 5.22 -12.40 37.54 o -6 9 2 233.39 245.41 66.52 o -5 9 2 1243.58 1282.50 91.60 o -4 9 2 260.84 258.67 35.51 o -3 9 2 1236.93 1361.06 108.79 o -2 9 2 458.81 476.16 84.03 o -1 9 2 1737.06 1672.22 92.49 o 0 9 2 837.82 834.85 66.60 o 1 9 2 1547.70 1387.53 119.80 o 2 9 2 376.01 369.72 38.72 o 3 9 2 1292.47 1260.06 113.78 o 4 9 2 299.02 282.78 56.70 o 5 9 2 1256.54 1207.58 172.47 o 6 9 2 243.70 222.84 66.95 o -5 10 2 6.04 -16.47 28.89 o -4 10 2 772.24 673.44 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