#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014770.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_2014770_Fobs loop_ _publ_author_name 'Xiang, Guang-Qi' 'Wang, Wei-Dong' 'Hu, Mao-Lin' 'Jin, Zhi-Min' 'L\"u, Ya-Ping' _publ_section_title ; Bis(thiocarbohydrazide)dithiocyanatoiron(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m311 _journal_page_last m312 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.662 _cell_angle_beta 84.150 _cell_angle_gamma 88.891 _cell_length_a 5.2176 _cell_length_b 8.0061 _cell_length_c 8.7683 _exptl_crystal_F_000 243.00 _reflns_d_resolution_high 0.8332 _[local]_cod_data_source_file av1233Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xgq11m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.99 _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 0 600.09 609.83 17.43 o 2 0 0 0.81 0.53 0.13 o 3 0 0 6.29 2.56 0.23 o 4 0 0 557.16 534.43 9.31 o 5 0 0 0.16 0.51 0.40 o 6 0 0 0.23 0.74 0.63 o -6 1 0 2.44 3.44 0.77 o -5 1 0 56.05 61.44 2.52 o -4 1 0 205.74 201.57 3.75 o -3 1 0 720.22 689.04 19.96 o -2 1 0 704.35 804.20 23.10 o -1 1 0 1127.96 1193.51 22.30 o 0 1 0 1460.58 1326.58 20.16 o 1 1 0 4265.08 3937.40 112.49 o 2 1 0 607.11 721.81 20.86 o 3 1 0 551.77 542.29 15.98 o 4 1 0 273.75 265.08 8.34 o 5 1 0 2.98 4.19 0.71 o -5 2 0 8.48 9.58 0.92 o -4 2 0 1014.10 968.42 29.88 o -3 2 0 206.86 209.03 4.24 o -2 2 0 529.77 547.28 10.39 o -1 2 0 349.72 420.38 6.41 o 0 2 0 351.12 367.43 5.65 o 1 2 0 636.72 714.50 20.57 o 2 2 0 654.01 684.76 19.93 o 3 2 0 235.94 241.47 7.56 o 4 2 0 293.86 309.88 9.72 o 5 2 0 3.75 4.89 0.83 o 6 2 0 0.95 1.90 0.74 o -5 3 0 51.75 50.98 2.16 o -4 3 0 26.00 30.25 0.97 o -3 3 0 1015.30 1027.25 15.65 o -2 3 0 80.09 84.84 1.52 o -1 3 0 1160.02 1195.94 18.01 o 0 3 0 6.23 1.78 0.18 o 1 3 0 209.60 188.50 5.84 o 2 3 0 179.97 202.93 6.37 o 3 3 0 2000.64 1823.23 52.40 o 4 3 0 175.59 184.64 6.27 o 5 3 0 27.23 27.06 1.75 o -5 4 0 2.26 5.76 0.79 o -4 4 0 547.62 561.12 15.10 o -3 4 0 69.09 66.40 1.73 o -2 4 0 195.48 196.12 3.21 o -1 4 0 29.62 25.12 0.86 o 0 4 0 1911.82 1898.71 28.53 o 2 4 0 80.44 69.36 2.66 o 3 4 0 813.47 835.98 24.62 o 4 4 0 401.18 406.26 12.66 o 5 4 0 2.85 2.10 0.70 o -5 5 0 148.75 142.12 4.81 o -4 5 0 227.99 219.84 6.65 o -3 5 0 318.09 313.62 8.83 o -2 5 0 223.66 227.53 4.81 o -1 5 0 1473.17 1421.87 27.10 o 0 5 0 517.05 509.63 7.91 o 1 5 0 59.16 48.87 1.41 o 2 5 0 172.22 160.04 5.45 o 3 5 0 37.17 37.98 1.97 o 4 5 0 146.91 142.98 5.28 o 5 5 0 0.07 -0.15 0.52 o -4 6 0 453.36 466.40 13.02 o -3 6 0 7.36 8.15 0.91 o -2 6 0 90.80 90.56 2.30 o -1 6 0 115.67 105.27 2.55 o 0 6 0 1364.03 1395.40 26.76 o 1 6 0 2.38 2.77 0.73 o 2 6 0 6.62 5.50 0.84 o 3 6 0 61.94 64.38 2.94 o 4 6 0 1.91 3.10 0.79 o -4 7 0 0.54 0.87 0.60 o -3 7 0 89.87 87.27 3.35 o -2 7 0 16.53 14.89 1.19 o -1 7 0 225.70 224.46 4.91 o 0 7 0 54.72 54.51 1.66 o 1 7 0 21.15 19.44 0.91 o 2 7 0 26.51 24.61 1.60 o 3 7 0 223.57 226.21 7.86 o 4 7 0 60.07 65.46 3.26 o -3 8 0 23.12 21.97 1.65 o -2 8 0 55.94 53.36 2.45 o -1 8 0 58.09 56.55 1.77 o 0 8 0 41.58 39.04 1.42 o 1 8 0 4.98 4.84 0.89 o 2 8 0 67.30 74.80 3.41 o 3 8 0 261.92 250.17 8.67 o -1 9 0 196.01 183.26 6.00 o 0 9 0 90.01 87.67 2.54 o 1 9 0 1.34 1.55 0.65 o -1 -9 1 77.76 85.27 3.76 o 0 -9 1 15.54 16.10 1.39 o 1 -9 1 102.90 97.04 3.76 o -2 -8 1 261.81 262.03 8.86 o -1 -8 1 46.31 47.80 1.64 o 0 -8 1 52.92 54.42 1.75 o 1 -8 1 80.44 84.48 3.27 o 2 -8 1 233.52 239.30 7.40 o 3 -8 1 16.40 14.90 1.38 o -3 -7 1 67.61 72.16 3.33 o -2 -7 1 1.10 2.02 0.63 o -1 -7 1 20.90 23.20 1.01 o 0 -7 1 111.35 106.95 2.70 o 1 -7 1 715.36 698.74 13.86 o 2 -7 1 183.87 172.87 5.48 o 3 -7 1 24.30 24.19 1.55 o 4 -7 1 6.91 7.28 1.02 o -4 -6 1 5.10 8.90 1.16 o -3 -6 1 24.13 20.79 1.48 o -2 -6 1 509.65 512.80 15.67 o -1 -6 1 76.94 69.10 1.90 o 0 -6 1 125.16 117.60 2.80 o 1 -6 1 28.45 28.05 1.01 o 2 -6 1 387.21 379.32 10.52 o 3 -6 1 0.38 0.84 0.43 o 4 -6 1 26.52 24.07 1.52 o -5 -5 1 75.81 76.33 3.58 o -4 -5 1 61.12 56.42 2.72 o -3 -5 1 546.07 538.07 16.37 o -2 -5 1 565.41 562.19 16.85 o -1 -5 1 645.82 635.18 9.86 o 0 -5 1 9.22 11.47 0.42 o 1 -5 1 614.86 628.34 9.69 o 2 -5 1 0.56 3.21 1.73 o 3 -5 1 13.11 10.85 0.96 o 4 -5 1 95.59 90.63 3.34 o 5 -5 1 41.27 37.26 1.97 o -5 -4 1 11.45 9.52 1.22 o -4 -4 1 29.77 26.38 1.67 o -3 -4 1 40.06 40.40 1.97 o -2 -4 1 1537.73 1310.83 37.86 o -1 -4 1 0.22 0.64 0.13 o 0 -4 1 143.52 129.54 2.21 o 1 -4 1 101.39 97.49 1.72 o 2 -4 1 169.26 158.77 2.68 o 3 -4 1 4.96 6.17 0.43 o 4 -4 1 157.25 150.60 4.77 o 5 -4 1 298.82 277.46 8.17 o -5 -3 1 38.63 39.84 2.23 o -4 -3 1 100.87 102.75 3.97 o -3 -3 1 1231.15 1281.97 37.17 o -2 -3 1 56.10 52.96 2.14 o -1 -3 1 5.29 0.93 0.15 o 0 -3 1 85.68 103.26 1.75 o 1 -3 1 996.56 1003.45 15.16 o 2 -3 1 152.47 146.66 2.45 o 3 -3 1 18.87 18.55 0.62 o 4 -3 1 117.00 120.48 3.67 o -5 -2 1 12.70 9.31 1.09 o -4 -2 1 29.02 26.41 1.52 o -3 -2 1 111.78 101.59 3.61 o -2 -2 1 1902.04 1806.46 51.65 o -1 -2 1 557.57 661.32 12.54 o 0 -2 1 1705.03 1735.55 25.99 o 1 -2 1 5173.27 4699.02 70.70 o 2 -2 1 707.78 762.07 14.35 o 3 -2 1 2.62 2.75 0.24 o 4 -2 1 0.79 0.60 0.33 o 5 -2 1 221.44 224.02 6.55 o 6 -2 1 0.20 0.70 0.57 o -6 -1 1 22.75 23.55 1.67 o -5 -1 1 59.39 59.54 2.71 o -4 -1 1 53.66 49.54 1.28 o -3 -1 1 581.06 533.19 9.25 o -2 -1 1 7.49 6.22 0.31 o -1 -1 1 307.70 314.92 4.49 o 0 -1 1 822.74 817.49 12.30 o 1 -1 1 7920.06 5990.81 292.16 o 2 -1 1 1616.20 1727.96 32.27 o 3 -1 1 70.35 73.68 1.25 o 4 -1 1 380.69 374.05 5.48 o 5 -1 1 31.92 33.65 1.70 o 6 -1 1 11.43 18.55 1.50 o -5 0 1 0.43 1.21 0.29 o -4 0 1 244.35 244.69 4.57 o -2 0 1 700.42 689.37 19.93 o -1 0 1 116.52 132.22 2.63 o 0 0 1 484.43 473.62 8.93 o 1 0 1 270.83 284.27 5.41 o 2 0 1 9.45 17.04 0.52 o 3 0 1 90.66 81.99 2.77 o 4 0 1 114.10 123.79 4.18 o 5 0 1 530.39 651.21 17.33 o 6 0 1 46.79 55.80 2.68 o -5 1 1 157.73 149.39 3.07 o -4 1 1 6.18 3.82 0.55 o -3 1 1 1932.53 1917.53 54.77 o -2 1 1 820.14 870.49 25.04 o -1 1 1 2.64 0.01 0.12 o 0 1 1 160.61 150.59 2.35 o 1 1 1 168.26 201.86 5.97 o 2 1 1 1.78 1.12 0.24 o 3 1 1 2.93 2.81 0.42 o 4 1 1 1162.75 1249.17 36.11 o 5 1 1 60.17 64.65 2.74 o 6 1 1 12.32 18.41 1.65 o -5 2 1 93.19 99.87 3.45 o -4 2 1 104.95 96.04 3.43 o -3 2 1 295.74 295.98 8.97 o -2 2 1 809.14 820.72 15.67 o -1 2 1 65.77 80.55 1.73 o 0 2 1 2.52 4.27 0.25 o 1 2 1 3541.69 3491.99 99.44 o 2 2 1 154.31 166.48 5.19 o 3 2 1 347.49 356.13 10.75 o 4 2 1 396.71 433.75 13.17 o 5 2 1 499.36 517.16 15.77 o -5 3 1 1.15 1.87 0.48 o -4 3 1 0.48 2.66 1.14 o -3 3 1 1117.39 1138.12 17.26 o -2 3 1 89.43 90.75 1.59 o -1 3 1 27.37 37.26 0.98 o 0 3 1 733.92 701.90 13.45 o 1 3 1 545.27 570.70 16.66 o 2 3 1 621.93 579.88 17.03 o 3 3 1 107.49 103.24 3.67 o 4 3 1 457.80 457.64 13.93 o 5 3 1 70.42 72.41 3.11 o -5 4 1 4.74 4.63 0.72 o -4 4 1 150.92 146.11 3.36 o -3 4 1 602.97 623.09 12.24 o -2 4 1 407.72 419.08 8.31 o -1 4 1 89.93 77.03 2.00 o 0 4 1 1094.72 1151.47 21.99 o 1 4 1 2227.01 2346.58 66.97 o 2 4 1 265.81 289.75 8.99 o 3 4 1 6.02 4.85 0.70 o 4 4 1 1.10 0.79 0.45 o 5 4 1 104.66 106.58 4.23 o -5 5 1 17.35 18.46 1.38 o -4 5 1 30.24 29.34 1.57 o -3 5 1 214.96 224.45 4.86 o -2 5 1 95.25 97.60 2.36 o -1 5 1 0.53 1.77 0.97 o 0 5 1 1234.12 1241.81 23.77 o 1 5 1 503.28 546.03 16.28 o 2 5 1 74.59 73.65 2.95 o 3 5 1 103.95 93.63 3.67 o 4 5 1 500.27 512.73 15.83 o 5 5 1 3.65 4.47 0.94 o -4 6 1 35.23 38.87 1.95 o -3 6 1 154.50 160.48 3.74 o -2 6 1 20.53 18.76 0.83 o -1 6 1 10.14 8.68 0.59 o 0 6 1 37.26 31.71 1.10 o 1 6 1 454.67 442.28 13.48 o 2 6 1 43.43 45.06 2.18 o 3 6 1 174.88 175.17 6.19 o 4 6 1 164.92 159.64 5.92 o -4 7 1 5.11 5.91 0.94 o -3 7 1 145.85 163.68 5.33 o -2 7 1 96.60 92.32 5.59 o -1 7 1 50.34 53.91 1.64 o 0 7 1 458.20 440.63 9.03 o 1 7 1 26.85 26.68 1.63 o 2 7 1 59.60 60.51 2.81 o 3 7 1 13.96 8.97 1.12 o 4 7 1 290.86 300.61 10.18 o -3 8 1 132.87 139.09 4.87 o -2 8 1 3.79 3.44 0.76 o -1 8 1 56.25 58.09 1.82 o 0 8 1 29.43 26.25 1.89 o 1 8 1 447.98 436.52 13.69 o 2 8 1 9.69 8.69 1.14 o 3 8 1 89.12 94.68 4.16 o -2 9 1 10.86 12.60 1.34 o -1 9 1 17.59 16.58 1.36 o 0 9 1 181.18 182.80 4.41 o 1 9 1 0.42 0.99 0.61 o 2 9 1 7.29 9.48 1.31 o -2 -8 2 25.40 28.75 1.90 o -1 -8 2 1.45 1.61 0.40 o 0 -8 2 0.65 1.34 0.46 o 1 -8 2 17.73 17.67 1.37 o 2 -8 2 39.04 37.94 2.02 o -3 -7 2 4.60 5.19 0.99 o -2 -7 2 122.01 119.87 4.62 o -1 -7 2 282.83 288.41 7.92 o 0 -7 2 4.63 5.60 1.06 o 1 -7 2 0.68 1.46 0.48 o 2 -7 2 253.47 253.90 7.60 o 3 -7 2 0.80 1.17 0.50 o -4 -6 2 14.73 15.80 1.50 o -3 -6 2 22.27 21.85 1.52 o -2 -6 2 295.31 296.49 9.56 o -1 -6 2 999.70 1002.88 15.45 o 0 -6 2 23.03 21.11 1.19 o 1 -6 2 9.62 9.35 0.87 o 2 -6 2 37.98 39.83 1.84 o 3 -6 2 256.14 273.97 8.08 o 4 -6 2 57.25 61.36 2.71 o -4 -5 2 3.43 4.33 0.85 o -3 -5 2 20.33 18.00 1.30 o -2 -5 2 228.76 223.90 7.31 o -1 -5 2 434.32 440.34 6.98 o 0 -5 2 141.16 141.07 2.48 o 1 -5 2 172.43 166.77 2.86 o 2 -5 2 323.65 335.78 9.30 o 3 -5 2 13.66 13.76 1.09 o 4 -5 2 98.09 90.29 3.38 o 5 -5 2 2.00 0.51 0.44 o -5 -4 2 131.36 139.50 5.45 o -4 -4 2 92.58 102.35 4.12 o -3 -4 2 21.14 17.06 1.22 o -2 -4 2 177.89 171.68 5.71 o -1 -4 2 573.34 539.92 8.40 o 0 -4 2 87.25 88.40 1.63 o 1 -4 2 587.02 620.14 9.55 o 2 -4 2 69.77 70.74 1.67 o 3 -4 2 365.73 371.36 7.08 o 4 -4 2 53.56 44.78 2.02 o 5 -4 2 114.55 122.25 4.30 o -5 -3 2 71.63 80.03 3.56 o -4 -3 2 14.93 19.16 1.36 o -3 -3 2 8.33 9.12 0.91 o -2 -3 2 248.33 213.47 4.44 o -1 -3 2 36.99 25.21 0.66 o 0 -3 2 352.59 335.53 5.25 o 1 -3 2 380.90 402.84 6.26 o 2 -3 2 4373.57 4454.74 66.71 o 3 -3 2 0.53 1.41 0.34 o 4 -3 2 18.62 17.53 1.00 o 5 -3 2 2.50 2.72 0.63 o -5 -2 2 141.66 135.67 5.09 o -4 -2 2 0.25 -0.31 0.31 o -3 -2 2 100.63 104.09 3.76 o -2 -2 2 367.91 365.79 7.23 o -1 -2 2 326.55 301.03 5.91 o 0 -2 2 531.70 616.18 9.39 o 1 -2 2 1768.57 1837.96 27.59 o 2 -2 2 876.83 920.38 17.34 o 3 -2 2 987.04 1038.77 26.14 o 4 -2 2 220.20 229.11 6.45 o 5 -2 2 223.32 229.17 6.70 o 6 -2 2 79.98 87.38 3.37 o -5 -1 2 518.55 483.64 14.96 o -4 -1 2 56.63 49.28 1.49 o -3 -1 2 1.55 0.87 0.28 o -2 -1 2 3622.20 3793.13 107.80 o -1 -1 2 826.42 876.54 12.22 o 0 -1 2 5.17 0.22 0.10 o 1 -1 2 1050.23 1244.58 30.91 o 2 -1 2 1168.62 1164.45 21.88 o 3 -1 2 24.45 26.51 1.16 o 4 -1 2 153.77 164.88 4.90 o 5 -1 2 25.62 31.68 1.66 o 6 -1 2 175.45 206.49 6.51 o -5 0 2 330.51 320.67 6.02 o -4 0 2 0.88 3.55 0.38 o -3 0 2 13.74 12.38 0.83 o -2 0 2 368.05 356.26 10.60 o -1 0 2 7052.25 6436.76 121.43 o 0 0 2 302.60 367.47 7.07 o 1 0 2 122.75 99.81 2.02 o 2 0 2 5.83 2.25 0.43 o 3 0 2 580.29 598.03 11.47 o 4 0 2 7.27 6.41 0.73 o 5 0 2 516.68 606.69 16.20 o 6 0 2 34.75 40.65 2.26 o -5 1 2 114.05 116.47 2.68 o -4 1 2 1.08 1.52 0.41 o -3 1 2 38.49 39.93 1.72 o -2 1 2 1049.03 1029.59 29.68 o -1 1 2 80.61 87.08 1.43 o 0 1 2 1157.69 1154.11 21.65 o 1 1 2 24.49 34.29 0.82 o 2 1 2 2260.81 2332.37 66.30 o 3 1 2 16.89 15.99 0.60 o 4 1 2 176.31 181.70 3.97 o 5 1 2 240.41 272.32 8.06 o 6 1 2 163.84 194.18 6.47 o -5 2 2 79.70 79.22 3.20 o -4 2 2 6.25 6.38 0.45 o -3 2 2 644.75 633.14 12.30 o -2 2 2 780.82 775.84 14.84 o -1 2 2 714.13 677.49 10.26 o 0 2 2 884.80 1008.71 15.22 o 1 2 2 5602.10 5218.71 97.90 o 2 2 2 525.36 553.40 10.63 o 3 2 2 23.02 17.41 0.96 o 4 2 2 139.38 137.39 4.66 o 5 2 2 127.73 153.96 5.17 o 6 2 2 104.27 124.71 4.81 o -5 3 2 0.42 0.79 0.46 o -4 3 2 53.85 57.35 1.80 o -3 3 2 72.49 66.63 1.69 o -2 3 2 3000.76 3124.51 58.88 o -1 3 2 33.84 28.90 1.40 o 0 3 2 316.42 276.68 4.35 o 1 3 2 968.71 1062.88 19.99 o 2 3 2 3872.05 4141.73 117.68 o 3 3 2 142.72 149.53 4.97 o 4 3 2 67.66 62.23 2.59 o 5 3 2 53.72 54.49 2.53 o -4 4 2 128.06 132.14 3.13 o -3 4 2 190.59 178.59 3.91 o -2 4 2 99.65 92.06 2.18 o -1 4 2 633.88 642.39 12.48 o 0 4 2 306.46 352.07 5.49 o 1 4 2 643.83 603.33 17.75 o 2 4 2 361.86 365.80 11.11 o 3 4 2 196.61 202.00 6.62 o 4 4 2 0.60 0.03 0.40 o 5 4 2 194.56 202.21 7.02 o -5 5 2 150.50 159.74 5.18 o -4 5 2 36.07 39.14 1.49 o -3 5 2 117.14 118.32 6.72 o -2 5 2 830.77 796.67 15.50 o -1 5 2 7.00 8.36 0.52 o 0 5 2 90.68 77.97 1.96 o 1 5 2 0.41 1.43 0.48 o 2 5 2 188.51 164.88 5.58 o 3 5 2 3.18 2.64 0.63 o 4 5 2 170.03 172.38 6.10 o 5 5 2 225.92 250.69 8.58 o -4 6 2 8.60 7.82 0.97 o -3 6 2 185.42 204.64 4.60 o -2 6 2 32.02 30.70 1.11 o -1 6 2 472.45 464.59 9.36 o 0 6 2 5.33 4.67 0.51 o 1 6 2 713.06 730.46 21.68 o 2 6 2 193.09 194.45 6.60 o 3 6 2 1.11 1.24 0.56 o 4 6 2 77.01 79.96 3.54 o -4 7 2 34.65 33.61 1.92 o -3 7 2 60.21 58.35 2.41 o -2 7 2 490.47 480.86 9.82 o -1 7 2 56.94 51.15 1.72 o 0 7 2 68.98 72.67 2.13 o 1 7 2 207.84 199.48 6.78 o 2 7 2 374.53 369.76 11.74 o 3 7 2 0.49 1.18 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