#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/30/2203075.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_2203075_Fobs loop_ _publ_author_name 'Mart\'inez, Jes\'us Vald\'es' 'Hern\'andez-Ortega, Sim\'on' 'Bautista Jimenez, Victor' _publ_section_title ; Hydrogen bonding in coordinated thiosemicarbazones: ammine[2-hydroxy-1-naphthaldehyde 4-methylthiosemicarbazonato]nickel(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m42 _journal_page_last m44 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.480 _cell_angle_gamma 90.000 _cell_length_a 21.3450 _cell_length_b 5.3870 _cell_length_c 11.7870 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file lh6143Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NINAPH4Me in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.10 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 11938.40 8493.14 1318.48 o 3 0 0 6591.50 5948.38 80.89 o 4 0 0 11562.75 10652.65 120.47 o 5 0 0 4260.37 4025.79 86.02 o 6 0 0 442.49 468.53 47.89 o 7 0 0 1215.84 1125.20 57.52 o 8 0 0 9170.11 8788.64 185.97 o 9 0 0 2572.37 2445.00 76.06 o 10 0 0 684.10 600.95 49.20 o 11 0 0 9727.63 9290.61 136.83 o 12 0 0 1410.40 1338.92 175.52 o 13 0 0 2893.36 2851.29 76.72 o 14 0 0 9468.96 9545.65 125.41 o 15 0 0 507.43 545.43 42.28 o 16 0 0 366.70 366.04 36.94 o 17 0 0 1890.23 1885.53 53.36 o 18 0 0 368.89 377.39 31.08 o 19 0 0 3197.80 3284.35 55.71 o 20 0 0 1857.11 1880.78 102.63 o 21 0 0 2030.12 2179.17 70.51 o 22 0 0 342.75 413.99 29.92 o 23 0 0 141.59 212.31 25.34 o 24 0 0 1198.84 1232.04 38.54 o 25 0 0 1162.19 1253.85 40.44 o 1 1 0 891.64 905.56 40.01 o 2 1 0 2758.06 2784.57 69.39 o 3 1 0 1135.54 1086.67 38.17 o 4 1 0 181.52 158.32 27.16 o 5 1 0 1504.03 1521.42 45.80 o 6 1 0 2093.03 2026.82 55.75 o 7 1 0 1628.60 1569.74 44.75 o 8 1 0 6465.20 6300.87 113.57 o 9 1 0 906.60 882.05 37.67 o 10 1 0 477.00 555.23 31.23 o 11 1 0 656.70 648.31 31.42 o 12 1 0 1852.57 1885.56 45.78 o 13 1 0 696.93 692.86 37.53 o 14 1 0 290.45 307.89 26.18 o 15 1 0 159.39 194.22 23.32 o 16 1 0 20.25 -0.15 19.30 o 17 1 0 193.39 211.59 21.06 o 18 1 0 124.46 111.42 17.98 o 19 1 0 332.20 348.39 18.78 o 20 1 0 127.62 121.01 14.71 o 21 1 0 15.71 16.69 14.04 o 22 1 0 488.44 513.87 19.99 o 23 1 0 376.54 408.44 19.51 o 24 1 0 15.55 10.62 15.29 o 25 1 0 99.69 107.16 17.26 o 0 2 0 525.53 452.40 52.17 o 1 2 0 14.80 -1.77 24.79 o 2 2 0 485.40 458.78 39.66 o 3 2 0 3228.15 3109.28 273.57 o 4 2 0 238.38 209.41 34.14 o 5 2 0 2361.54 1905.40 65.39 o 6 2 0 6686.32 6025.45 194.99 o 7 2 0 925.54 1074.78 98.97 o 8 2 0 6902.26 6177.81 168.20 o 9 2 0 2575.42 2362.01 68.81 o 10 2 0 11.80 49.13 23.01 o 11 2 0 1318.08 1240.46 49.93 o 12 2 0 70.75 53.09 22.96 o 13 2 0 379.69 332.39 28.79 o 14 2 0 40.50 41.17 23.49 o 15 2 0 33.55 57.82 21.80 o 16 2 0 1594.17 1508.00 42.92 o 17 2 0 537.24 476.04 26.90 o 18 2 0 17.93 20.74 16.31 o 19 2 0 926.17 988.08 71.97 o 20 2 0 1067.06 1156.82 49.96 o 21 2 0 0.85 -2.03 17.02 o 22 2 0 437.49 422.42 25.19 o 23 2 0 33.30 35.62 19.29 o 24 2 0 13.05 12.22 19.32 o 1 3 0 34.88 28.87 21.07 o 2 3 0 25.66 5.87 19.24 o 3 3 0 408.87 443.23 37.10 o 4 3 0 214.55 203.82 29.57 o 5 3 0 751.92 723.58 41.50 o 6 3 0 24.45 37.38 20.62 o 7 3 0 988.10 959.53 44.80 o 8 3 0 528.94 494.69 34.65 o 9 3 0 142.32 165.88 24.24 o 10 3 0 94.72 105.77 20.47 o 11 3 0 197.57 196.19 24.42 o 12 3 0 12.60 -3.12 17.50 o 13 3 0 24.73 18.45 17.57 o 14 3 0 15.49 16.80 16.76 o 15 3 0 21.30 3.67 14.11 o 16 3 0 0.06 6.60 13.25 o 17 3 0 29.38 23.82 14.34 o 18 3 0 78.91 78.48 17.01 o 19 3 0 26.54 22.46 16.16 o 20 3 0 0.82 -4.33 15.94 o 21 3 0 88.64 77.25 19.35 o 22 3 0 28.78 22.64 19.01 o 0 4 0 3014.73 2650.54 92.54 o 1 4 0 957.15 763.10 38.77 o 2 4 0 805.91 747.04 37.15 o 3 4 0 1755.62 1473.86 74.73 o 4 4 0 152.32 140.11 22.71 o 5 4 0 1500.87 1413.47 151.85 o 6 4 0 693.46 673.72 53.45 o 7 4 0 628.93 582.64 37.28 o 8 4 0 1256.83 1156.44 54.19 o 9 4 0 297.88 265.15 31.77 o 10 4 0 775.47 698.00 29.72 o 11 4 0 1566.41 1341.85 35.83 o 12 4 0 288.07 272.43 19.20 o 13 4 0 901.20 913.18 28.04 o 14 4 0 1439.21 1481.87 55.08 o 15 4 0 63.08 71.47 17.04 o 16 4 0 243.77 295.96 21.40 o 17 4 0 553.94 543.71 26.99 o 18 4 0 10.43 17.93 16.19 o 19 4 0 261.11 302.26 43.50 o 1 5 0 736.72 722.80 35.43 o 2 5 0 69.73 89.78 16.84 o 3 5 0 183.43 177.90 17.75 o 4 5 0 33.14 43.98 14.63 o 5 5 0 201.57 201.00 33.94 o 6 5 0 26.32 34.85 13.89 o 7 5 0 0.38 6.04 12.72 o 8 5 0 38.38 53.24 14.53 o 9 5 0 100.42 97.69 16.22 o 10 5 0 74.86 67.18 15.69 o 11 5 0 11.16 22.87 14.93 o 12 5 0 271.44 230.46 21.28 o 13 5 0 200.02 201.24 20.35 o 14 5 0 0.07 4.15 15.83 o 15 5 0 25.44 27.94 16.56 o 0 6 0 19.80 11.73 21.68 o 1 6 0 5.53 0.18 16.34 o 2 6 0 297.49 296.37 32.66 o 3 6 0 258.65 233.18 22.66 o 4 6 0 81.73 68.68 17.91 o 5 6 0 236.20 249.80 22.16 o 6 6 0 223.69 225.39 23.49 o 7 6 0 2.46 13.13 16.45 o 8 6 0 163.40 169.37 21.38 o -25 1 1 9.66 27.69 15.86 o -24 1 1 426.41 472.94 20.69 o -23 1 1 276.21 305.64 18.32 o -22 1 1 17.31 27.29 14.48 o -21 1 1 967.43 1012.25 23.15 o -20 1 1 545.29 621.04 28.52 o -19 1 1 366.43 412.24 20.94 o -18 1 1 2209.50 2209.82 35.63 o -17 1 1 1586.64 1627.21 35.99 o -16 1 1 663.94 663.04 27.97 o -15 1 1 2109.70 2036.71 42.28 o -14 1 1 273.13 209.84 25.47 o -13 1 1 3377.66 3376.00 93.17 o -12 1 1 2286.18 2232.30 49.32 o -11 1 1 1412.16 1636.81 45.38 o -10 1 1 3933.38 3409.24 61.54 o -9 1 1 4710.85 4172.90 68.72 o -8 1 1 277.74 325.02 28.24 o -7 1 1 4417.16 4410.52 69.72 o -6 1 1 1899.81 1913.71 73.83 o -5 1 1 2739.86 2791.14 56.54 o -4 1 1 3386.74 3451.78 67.85 o -3 1 1 4707.33 4501.63 67.19 o -2 1 1 1835.83 1784.01 63.40 o -1 1 1 937.75 970.86 36.09 o 0 1 1 1216.74 1343.40 38.91 o 1 1 1 26292.71 26279.03 245.93 o 2 1 1 8893.37 9376.62 149.57 o 3 1 1 12377.10 12596.29 280.32 o 4 1 1 12977.05 12976.24 359.25 o 5 1 1 3350.00 3412.61 108.68 o 6 1 1 2869.22 2936.22 111.51 o 7 1 1 1764.48 1587.58 60.65 o 8 1 1 2721.80 2597.21 57.36 o 9 1 1 5652.69 5920.44 111.26 o 10 1 1 7291.64 7802.81 219.75 o 11 1 1 6.54 20.71 22.06 o 12 1 1 4416.82 3854.15 62.93 o 13 1 1 3480.71 3287.85 80.77 o 14 1 1 176.54 180.38 23.64 o 15 1 1 1944.80 1915.33 41.09 o 16 1 1 1085.17 1009.15 31.33 o 17 1 1 625.29 631.92 26.54 o 18 1 1 1253.57 1317.23 29.75 o 19 1 1 809.77 794.98 23.23 o 20 1 1 663.70 673.56 20.38 o 21 1 1 764.39 781.62 21.95 o 22 1 1 55.78 52.55 15.41 o 23 1 1 106.26 98.90 16.38 o 24 1 1 129.91 143.18 17.19 o -24 2 1 81.91 97.83 22.10 o -23 2 1 68.68 83.37 19.22 o -22 2 1 24.26 30.55 19.20 o -21 2 1 93.71 80.99 19.11 o -20 2 1 0.09 -12.63 17.30 o -19 2 1 75.66 61.56 17.57 o -18 2 1 9.34 19.17 16.58 o -17 2 1 59.53 65.51 19.45 o -16 2 1 39.44 46.34 20.47 o -15 2 1 38.32 57.57 23.10 o -14 2 1 7.44 12.16 21.99 o -13 2 1 104.35 59.85 24.93 o -12 2 1 170.29 126.03 26.61 o -11 2 1 225.06 255.17 28.17 o -10 2 1 417.27 371.51 33.23 o -9 2 1 21.04 68.62 24.27 o -8 2 1 3.80 13.25 22.00 o -7 2 1 3556.16 3850.96 152.77 o -6 2 1 437.21 465.24 39.84 o -5 2 1 377.47 418.41 36.84 o -4 2 1 1271.01 1327.76 55.80 o -3 2 1 763.02 820.42 96.59 o -2 2 1 824.76 961.89 49.28 o -1 2 1 33.80 45.35 25.43 o 0 2 1 114.13 81.41 30.79 o 1 2 1 77.05 68.09 25.09 o 2 2 1 72.86 71.61 25.98 o 3 2 1 0.61 -16.83 23.87 o 4 2 1 326.98 293.25 62.05 o 5 2 1 433.48 578.19 47.76 o 6 2 1 985.47 1035.93 73.81 o 7 2 1 0.80 17.46 23.61 o 8 2 1 965.57 989.46 48.14 o 9 2 1 44.94 60.55 22.34 o 10 2 1 295.15 279.85 47.73 o 11 2 1 166.60 217.77 28.68 o 12 2 1 159.78 144.60 26.35 o 13 2 1 123.39 171.46 26.73 o 14 2 1 428.07 477.70 32.18 o 15 2 1 1.08 -9.87 21.43 o 16 2 1 104.06 118.42 21.14 o 17 2 1 49.47 26.81 18.31 o 18 2 1 310.64 309.47 36.53 o 19 2 1 14.01 -6.69 14.72 o 20 2 1 17.65 16.25 16.31 o 21 2 1 1.24 -10.17 16.73 o 22 2 1 28.14 28.60 21.47 o 23 2 1 4.68 8.40 18.81 o 24 2 1 35.62 48.50 19.27 o -22 3 1 6.11 3.62 19.71 o -21 3 1 575.44 563.12 44.99 o -20 3 1 302.67 298.68 22.80 o -19 3 1 99.92 111.16 18.56 o -18 3 1 1309.86 1313.62 34.27 o -17 3 1 355.37 399.00 22.39 o -16 3 1 245.55 227.55 23.13 o -15 3 1 571.68 584.45 40.40 o -14 3 1 341.79 321.94 32.69 o -13 3 1 32.79 31.82 17.36 o -12 3 1 1046.65 887.47 35.30 o -11 3 1 12.04 7.14 18.82 o -10 3 1 994.81 1017.23 40.38 o -9 3 1 1085.99 1093.41 43.24 o -8 3 1 118.93 75.06 26.08 o -7 3 1 5351.94 4686.08 91.38 o -6 3 1 1933.60 1737.55 57.72 o -5 3 1 1417.60 1331.53 73.63 o -4 3 1 7740.16 7522.86 376.95 o -3 3 1 57.93 83.77 24.14 o -2 3 1 948.96 889.00 44.93 o -1 3 1 507.89 408.00 46.45 o 0 3 1 337.68 317.21 30.88 o 1 3 1 667.54 691.49 40.98 o 2 3 1 580.31 575.39 37.77 o 3 3 1 228.95 224.76 28.67 o 4 3 1 1347.41 1300.66 50.65 o 5 3 1 1835.20 1794.63 58.77 o 6 3 1 328.64 299.40 30.19 o 7 3 1 4902.67 4708.17 248.05 o 8 3 1 223.29 183.94 26.29 o 9 3 1 655.47 503.24 56.72 o 10 3 1 1239.30 1028.50 40.58 o 11 3 1 90.12 81.20 20.48 o 12 3 1 624.52 638.03 32.53 o 13 3 1 155.97 151.63 22.21 o 14 3 1 187.01 160.66 20.85 o 15 3 1 613.94 601.88 62.23 o 16 3 1 2.82 -8.12 13.99 o 17 3 1 327.34 306.49 20.13 o 18 3 1 474.94 475.39 23.61 o 19 3 1 282.29 291.91 21.06 o 20 3 1 314.61 330.95 23.97 o 21 3 1 491.79 520.19 27.91 o 22 3 1 10.47 16.62 18.85 o -19 4 1 38.78 41.55 17.50 o -18 4 1 11.87 7.84 15.50 o -17 4 1 114.14 122.67 26.62 o -16 4 1 802.86 737.27 38.38 o -15 4 1 61.04 38.05 17.00 o -14 4 1 38.59 28.46 14.77 o -13 4 1 49.89 36.87 17.63 o -12 4 1 7.95 -4.62 13.79 o -11 4 1 2.92 9.03 14.13 o -10 4 1 284.85 265.49 20.63 o -9 4 1 446.34 394.62 33.41 o -8 4 1 257.00 239.10 25.16 o -7 4 1 80.10 73.01 19.43 o -6 4 1 331.41 306.30 25.53 o -5 4 1 183.59 173.97 38.77 o -4 4 1 12.82 2.47 17.12 o -3 4 1 2.83 1.61 18.55 o -2 4 1 76.14 63.27 19.68 o -1 4 1 6.23 3.81 18.69 o 0 4 1 0.41 -12.49 18.89 o 1 4 1 47.55 31.19 19.72 o 2 4 1 315.48 329.88 49.04 o 3 4 1 268.37 281.16 27.50 o 4 4 1 2607.03 2676.33 62.16 o 5 4 1 425.37 406.04 29.18 o 6 4 1 5.38 5.30 16.89 o 7 4 1 190.58 170.34 21.55 o 8 4 1 402.78 392.16 25.83 o 9 4 1 597.63 571.60 27.25 o 10 4 1 263.08 242.57 20.76 o 11 4 1 3.23 4.79 14.23 o 12 4 1 5.07 0.51 14.38 o 13 4 1 24.09 19.50 13.10 o 14 4 1 55.31 27.02 15.45 o 15 4 1 93.32 79.03 16.33 o 16 4 1 178.89 184.06 19.06 o 17 4 1 77.02 86.94 17.52 o 18 4 1 1.23 0.21 15.73 o 19 4 1 46.30 36.09 17.64 o -15 5 1 651.54 635.30 29.98 o -14 5 1 3.13 -1.95 16.95 o -13 5 1 742.39 710.45 30.75 o -12 5 1 703.87 615.13 28.28 o -11 5 1 0.42 -3.82 14.38 o -10 5 1 666.05 634.79 27.13 o -9 5 1 548.15 507.16 24.52 o -8 5 1 10.13 17.07 12.69 o -7 5 1 260.52 228.35 18.57 o -6 5 1 69.36 71.95 14.39 o -5 5 1 181.26 167.78 16.95 o -4 5 1 226.94 249.82 26.26 o -3 5 1 118.81 121.61 16.95 o -2 5 1 969.07 966.04 72.89 o -1 5 1 3386.99 3522.02 103.91 o 0 5 1 27.07 32.46 17.52 o 1 5 1 920.79 922.29 31.86 o 2 5 1 1892.96 1875.12 128.15 o 3 5 1 372.46 356.81 43.71 o 4 5 1 1547.44 1561.75 97.12 o 5 5 1 65.47 64.91 15.16 o 6 5 1 142.13 158.26 16.48 o 7 5 1 114.66 125.74 16.60 o 8 5 1 1.04 -8.12 14.06 o 9 5 1 558.09 575.05 25.05 o 10 5 1 365.42 384.35 22.96 o 11 5 1 17.94 21.59 18.73 o 12 5 1 699.51 676.17 29.98 o 13 5 1 542.16 564.63 28.16 o 14 5 1 27.10 27.81 17.06 o 15 5 1 375.10 415.31 25.96 o -8 6 1 139.61 134.93 20.43 o -7 6 1 10.83 9.34 17.25 o -6 6 1 8.86 8.77 15.77 o -5 6 1 4.57 0.40 16.05 o -4 6 1 87.29 69.58 17.90 o -3 6 1 0.52 9.75 14.64 o -2 6 1 7.25 13.85 16.08 o -1 6 1 46.71 49.69 17.77 o 0 6 1 623.62 590.24 28.42 o 1 6 1 222.29 242.25 22.63 o 2 6 1 4.62 -2.66 16.22 o 3 6 1 126.34 130.58 20.00 o 4 6 1 89.29 96.36 19.20 o 5 6 1 9.46 6.29 15.69 o 6 6 1 9.05 13.44 16.81 o 7 6 1 0.00 -8.35 15.28 o 8 6 1 0.60 7.53 15.83 o -25 0 2 778.94 807.49 49.55 o -24 0 2 683.61 654.03 44.78 o -23 0 2 32.10 37.81 30.13 o -22 0 2 127.95 152.74 30.13 o -21 0 2 106.57 116.78 27.93 o -20 0 2 4.94 0.36 24.24 o -19 0 2 84.72 92.90 29.00 o -18 0 2 266.13 262.20 38.17 o -17 0 2 3.94 -11.37 35.25 o -16 0 2 2583.04 2491.19 86.29 o -15 0 2 637.88 629.02 56.57 o -14 0 2 3239.33 3286.17 106.12 o -13 0 2 1519.66 1520.29 82.59 o -12 0 2 4209.95 4287.19 129.28 o -11 0 2 10715.54 10894.49 207.47 o -10 0 2 5430.44 5845.66 152.03 o -9 0 2 98.94 40.73 44.78 o -8 0 2 10925.10 10953.98 211.88 o -7 0 2 839.58 810.82 70.86 o -6 0 2 269.27 303.34 56.93 o -5 0 2 42.75 35.61 52.17 o -4 0 2 8384.79 8404.08 177.75 o -3 0 2 8239.49 8440.40 167.45 o -2 0 2 10522.98 11149.36 184.36 o -1 0 2 697.88 775.93 61.69 o 0 0 2 8349.90 9032.74 156.08 o 1 0 2 25610.55 25997.99 266.25 o 2 0 2 909.05 1099.82 73.78 o 3 0 2 38197.94 39454.23 353.60 o 4 0 2 1632.41 1572.40 93.25 o 5 0 2 1594.53 1586.75 94.74 o 6 0 2 2944.46 2867.96 113.86 o 7 0 2 213.63 256.66 63.90 o 8 0 2 363.34 326.45 58.36 o 9 0 2 82.52 73.78 48.47 o 10 0 2 2084.57 2148.18 105.05 o 11 0 2 12523.49 13370.25 225.81 o 12 0 2 559.00 655.10 69.02 o 13 0 2 5112.45 4592.38 133.27 o 14 0 2 10477.48 9681.59 176.98 o 15 0 2 1103.93 1031.51 69.02 o 16 0 2 394.09 404.28 54.37 o 17 0 2 1628.26 1562.16 71.22 o 18 0 2 20.33 -18.70 37.46 o 19 0 2 349.72 341.52 40.73 o 20 0 2 334.54 346.99 35.25 o 21 0 2 179.01 173.35 36.74 o 22 0 2 3147.18 3212.39 74.56 o 23 0 2 4.35 -12.86 34.90 o 24 0 2 235.47 271.37 41.15 o 25 0 2 931.57 941.53 55.80 o -24 1 2 57.59 53.99 21.65 o -23 1 2 123.05 151.62 21.94 o -22 1 2 151.17 139.42 22.53 o -21 1 2 96.91 80.58 20.36 o -20 1 2 415.00 450.82 25.09 o -19 1 2 3.43 -1.39 18.80 o -18 1 2 1085.92 1112.15 38.26 o -17 1 2 1507.28 1525.99 45.95 o -16 1 2 203.80 207.22 28.60 o -15 1 2 193.65 195.42 30.93 o -14 1 2 175.50 126.24 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