#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:33:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181068 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/48/2214809.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_2214809_Fobs loop_ _publ_author_name 'Zheng, Ju-Mei' 'Du, Chen-Xia' 'Wu, Yang-Jie' _publ_section_title ; Poly[[{\m}~3~-4-(4,5-diazafluoren-9-ylideneamino)benzoato-\k^3^O,O':N](methanol-\kO)(thiocyanato-\kN)cadmium(II)] ; _journal_coeditor_code NG2247 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2175 _journal_volume 63 _journal_year 2007 _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 98.193 _cell_angle_gamma 90.000 _cell_length_a 8.3118 _cell_length_b 8.8422 _cell_length_c 26.8290 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7525 _cod_data_source_file ng2247Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.89 _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 1 0 0 24889.72 25395.99 198.96 o 2 0 0 5877.32 6048.09 48.42 o 3 0 0 4400.98 4170.56 40.87 o 4 0 0 4242.15 4299.27 55.62 o 5 0 0 6717.58 6559.46 70.12 o 6 0 0 1025.31 1023.87 34.87 o 7 0 0 4292.35 4325.82 79.28 o 8 0 0 1676.88 1761.24 97.00 o 9 0 0 537.72 568.45 34.94 o 10 0 0 863.95 963.04 46.74 o 1 1 0 6723.87 6743.68 38.78 o 2 1 0 4974.73 5681.28 33.44 o 3 1 0 2179.16 2368.59 20.56 o 4 1 0 29.98 38.69 4.49 o 5 1 0 1026.63 1140.29 26.55 o 6 1 0 196.91 202.42 13.23 o 7 1 0 4.26 29.07 9.92 o 8 1 0 39.02 24.52 11.86 o 9 1 0 197.30 211.47 17.58 o 10 1 0 6.38 16.94 12.00 o 0 2 0 61242.52 61076.51 396.37 o 1 2 0 3268.15 3491.70 29.09 o 2 2 0 15933.67 16064.48 80.30 o 3 2 0 11648.56 11368.98 63.32 o 4 2 0 1667.50 1616.31 28.01 o 5 2 0 5605.21 5527.37 42.96 o 6 2 0 0.35 10.69 7.33 o 7 2 0 2496.85 2522.87 42.31 o 8 2 0 143.01 149.73 14.51 o 9 2 0 218.59 228.35 18.03 o 10 2 0 330.83 381.14 35.90 o 1 3 0 336.67 349.89 7.62 o 2 3 0 443.57 450.56 9.25 o 3 3 0 87.40 70.33 5.83 o 4 3 0 752.60 783.49 16.69 o 5 3 0 0.91 -4.82 4.82 o 6 3 0 880.45 822.42 23.04 o 7 3 0 24.06 28.61 9.70 o 8 3 0 42.51 29.32 13.35 o 9 3 0 9.10 27.59 15.63 o 10 3 0 6.37 -2.53 16.35 o 0 4 0 21950.04 21888.44 164.59 o 1 4 0 832.15 864.63 12.71 o 2 4 0 16403.26 16687.41 88.79 o 3 4 0 6347.58 6577.91 45.97 o 4 4 0 19.74 21.64 5.20 o 5 4 0 2973.37 2934.31 31.77 o 6 4 0 24.71 31.49 8.85 o 7 4 0 2268.18 2269.47 49.07 o 8 4 0 341.86 400.42 32.27 o 9 4 0 222.42 244.58 29.29 o 10 4 0 422.49 399.88 37.72 o 1 5 0 1664.91 1720.79 21.34 o 2 5 0 2198.86 2238.09 21.03 o 3 5 0 678.39 670.83 16.35 o 4 5 0 191.78 183.09 15.50 o 5 5 0 10.23 22.46 7.71 o 6 5 0 1163.10 1303.84 36.09 o 7 5 0 0.90 16.98 14.87 o 8 5 0 176.29 161.25 65.86 o 9 5 0 34.63 27.29 18.35 o 0 6 0 3237.95 3160.47 46.85 o 1 6 0 185.75 171.98 9.98 o 2 6 0 2290.57 2232.23 30.40 o 3 6 0 624.60 628.60 17.69 o 4 6 0 179.40 199.53 12.89 o 5 6 0 2417.07 2418.50 59.91 o 6 6 0 81.14 59.52 13.65 o 7 6 0 405.28 444.03 32.54 o 8 6 0 189.43 212.27 27.96 o 9 6 0 108.54 123.66 30.63 o 1 7 0 1250.85 1275.80 28.37 o 2 7 0 13.08 2.03 6.19 o 3 7 0 1596.91 1609.31 33.00 o 4 7 0 2193.11 2150.72 39.69 o 5 7 0 7.32 3.46 9.29 o 6 7 0 208.81 269.10 21.97 o 7 7 0 1.67 8.28 14.59 o 8 7 0 90.71 90.67 22.47 o 0 8 0 426.65 424.96 26.79 o 1 8 0 1305.22 1310.17 37.74 o 2 8 0 145.45 159.79 14.14 o 3 8 0 223.65 250.87 22.27 o 4 8 0 47.58 50.94 12.85 o 5 8 0 468.62 434.64 21.46 o 6 8 0 13.37 -1.89 11.82 o 7 8 0 429.42 481.93 36.52 o 1 9 0 1164.53 1182.57 31.53 o 2 9 0 467.79 423.84 25.56 o 3 9 0 159.77 135.28 23.50 o 4 9 0 365.54 372.04 25.29 o 5 9 0 46.21 55.81 14.29 o 6 9 0 486.66 584.75 56.08 o 0 10 0 72.82 90.79 29.92 o 1 10 0 0.34 9.61 12.22 o 2 10 0 72.94 66.63 21.12 o 3 10 0 44.78 88.57 27.69 o 4 10 0 5.27 -4.93 22.52 o 5 10 0 107.50 77.58 16.47 o 1 11 0 304.48 332.86 45.20 o 2 11 0 193.09 155.91 21.09 o 3 11 0 59.12 20.40 14.68 o -10 1 1 433.15 490.74 25.88 o -9 1 1 67.27 69.20 25.43 o -8 1 1 1327.09 1377.92 33.91 o -7 1 1 3328.66 3376.84 49.11 o -6 1 1 291.00 311.11 15.46 o -5 1 1 4998.02 4965.77 38.47 o -4 1 1 1981.18 1879.79 24.36 o -3 1 1 17379.92 17479.14 87.73 o -2 1 1 76113.41 77164.70 353.16 o -1 1 1 5726.11 5756.38 37.19 o 0 1 1 51881.09 51860.47 741.17 o 1 1 1 1136.94 1196.91 15.98 o 2 1 1 23668.06 24078.34 112.68 o 3 1 1 399.20 344.12 16.29 o 4 1 1 9131.03 9014.93 55.45 o 5 1 1 11429.25 11615.19 78.86 o 6 1 1 220.26 225.63 13.86 o 7 1 1 1715.11 1656.34 43.65 o 8 1 1 321.40 333.65 19.08 o 9 1 1 672.54 718.99 26.92 o 10 1 1 405.22 419.45 27.66 o -10 2 1 0.45 -11.21 11.21 o -9 2 1 16.73 13.82 10.06 o -8 2 1 12.88 23.43 9.66 o -7 2 1 96.15 89.13 11.67 o -6 2 1 452.75 470.04 24.21 o -5 2 1 175.60 146.60 7.99 o -4 2 1 1220.03 1150.97 16.04 o -3 2 1 4570.78 4771.14 39.68 o -2 2 1 14526.99 15684.09 78.79 o -1 2 1 31795.30 33926.33 154.42 o 0 2 1 388.98 400.88 7.67 o 1 2 1 5247.26 5447.64 40.75 o 2 2 1 2772.45 3017.12 31.28 o 3 2 1 0.97 2.17 3.25 o 4 2 1 5.88 10.11 4.09 o 5 2 1 1077.91 1041.67 17.44 o 6 2 1 196.15 242.59 15.20 o 7 2 1 18.33 21.22 9.32 o 8 2 1 76.40 84.11 12.49 o 9 2 1 0.28 -2.59 9.78 o 10 2 1 50.28 36.96 14.44 o -10 3 1 339.69 346.03 50.58 o -9 3 1 182.52 170.09 25.96 o -8 3 1 589.23 577.23 23.87 o -7 3 1 2498.53 2578.59 43.02 o -6 3 1 1405.94 1517.91 30.41 o -5 3 1 5194.51 4910.18 44.64 o -4 3 1 868.17 977.53 23.31 o -3 3 1 4377.88 4407.46 33.80 o -2 3 1 15455.44 15474.23 80.57 o -1 3 1 2533.52 2313.97 19.77 o 0 3 1 20311.16 20323.25 134.69 o 1 3 1 347.41 368.83 9.34 o 2 3 1 15791.39 15349.47 85.51 o 3 3 1 4123.09 4108.51 32.03 o 4 3 1 2439.66 2276.96 24.62 o 5 3 1 5504.28 5524.35 44.49 o 6 3 1 313.97 341.86 14.01 o 7 3 1 1406.77 1367.69 53.35 o 8 3 1 1.93 -3.99 9.49 o 9 3 1 204.47 174.19 25.16 o 10 3 1 275.42 277.29 31.49 o -10 4 1 2.00 5.57 21.29 o -9 4 1 89.13 77.03 25.37 o -8 4 1 260.54 228.75 27.29 o -7 4 1 1.14 19.91 11.81 o -6 4 1 76.50 76.91 10.50 o -5 4 1 66.65 54.80 7.19 o -4 4 1 2034.98 1925.81 23.63 o -3 4 1 2.48 -1.62 3.88 o -2 4 1 1949.05 2073.95 21.58 o -1 4 1 7324.70 7673.31 43.27 o 0 4 1 588.80 529.97 10.04 o 1 4 1 294.95 302.61 7.85 o 2 4 1 367.41 306.88 8.65 o 3 4 1 218.33 185.70 7.71 o 4 4 1 2.57 9.24 4.80 o 5 4 1 322.79 353.33 12.20 o 6 4 1 0.81 11.56 8.44 o 7 4 1 27.75 51.79 17.87 o 8 4 1 132.79 142.77 23.55 o 9 4 1 18.99 29.32 18.22 o 10 4 1 39.80 13.92 19.22 o -9 5 1 78.39 49.55 19.94 o -8 5 1 652.66 601.84 39.06 o -7 5 1 344.87 412.54 30.90 o -6 5 1 1063.69 1138.50 33.44 o -5 5 1 4365.27 4265.03 50.82 o -4 5 1 331.54 325.79 13.47 o -3 5 1 5466.07 5376.44 42.63 o -2 5 1 4713.66 4733.71 47.26 o -1 5 1 2147.35 2188.72 23.04 o 0 5 1 6903.32 6985.44 46.94 o 1 5 1 1853.56 1996.95 21.40 o 2 5 1 7416.09 7445.39 58.22 o 3 5 1 2320.08 2247.30 30.31 o 4 5 1 2088.53 1957.10 28.88 o 5 5 1 1118.22 1206.27 24.06 o 6 5 1 60.41 92.48 14.55 o 7 5 1 1058.02 1019.34 44.33 o 8 5 1 28.47 4.58 14.77 o 9 5 1 399.23 407.17 36.27 o -9 6 1 42.32 59.60 22.79 o -8 6 1 218.37 203.90 28.18 o -7 6 1 31.05 53.18 17.56 o -6 6 1 678.72 612.65 34.57 o -5 6 1 189.88 175.41 12.59 o -4 6 1 2833.14 2898.52 37.97 o -3 6 1 405.46 401.60 14.94 o -2 6 1 1479.39 1504.61 25.02 o -1 6 1 2902.56 2818.62 38.64 o 0 6 1 1239.12 1252.99 24.69 o 1 6 1 1612.86 1660.52 25.48 o 2 6 1 379.75 371.85 13.70 o 3 6 1 76.15 61.07 8.24 o 4 6 1 301.14 326.25 14.64 o 5 6 1 610.02 675.73 23.48 o 6 6 1 411.97 405.81 25.25 o 7 6 1 47.79 11.81 15.95 o 8 6 1 281.84 323.33 32.07 o 9 6 1 2.00 35.17 21.71 o -8 7 1 284.65 270.23 31.43 o -7 7 1 293.30 232.74 26.78 o -6 7 1 208.96 208.65 24.38 o -5 7 1 1255.59 1241.34 31.25 o -4 7 1 228.06 269.83 19.64 o -3 7 1 1783.86 1694.25 29.46 o -2 7 1 478.82 563.09 20.33 o -1 7 1 140.72 160.29 12.85 o 0 7 1 2236.67 2251.26 37.41 o 1 7 1 177.93 183.92 13.22 o 2 7 1 452.50 421.62 15.62 o 3 7 1 930.62 926.16 22.44 o 4 7 1 818.60 809.99 39.24 o 5 7 1 1039.78 1021.06 33.92 o 6 7 1 7.41 -17.77 18.63 o 7 7 1 220.88 252.43 28.05 o 8 7 1 6.43 48.14 20.26 o -8 8 1 107.28 103.75 38.49 o -7 8 1 10.81 17.31 20.89 o -6 8 1 417.13 435.13 69.98 o -5 8 1 8.77 8.34 9.85 o -4 8 1 821.56 816.95 31.22 o -3 8 1 210.01 215.91 21.89 o -2 8 1 1183.09 1189.99 30.18 o -1 8 1 2105.50 2055.83 44.07 o 0 8 1 0.44 -1.82 11.13 o 1 8 1 1128.73 1131.49 28.71 o 2 8 1 57.58 69.44 18.29 o 3 8 1 255.80 272.61 20.34 o 4 8 1 374.60 350.75 24.84 o 5 8 1 189.95 190.25 16.52 o 6 8 1 170.29 178.44 20.53 o 7 8 1 3.40 1.71 15.12 o -7 9 1 66.64 104.46 34.95 o -6 9 1 92.57 117.26 31.50 o -5 9 1 181.05 231.70 21.67 o -4 9 1 41.27 47.43 13.65 o -3 9 1 388.36 334.79 23.74 o -2 9 1 167.30 197.64 19.65 o -1 9 1 87.32 89.97 13.80 o 0 9 1 374.24 349.06 19.26 o 1 9 1 15.05 19.32 11.21 o 2 9 1 100.71 131.20 23.59 o 3 9 1 36.77 29.08 16.78 o 4 9 1 277.13 298.89 23.24 o 5 9 1 227.90 256.21 23.60 o 6 9 1 0.00 -15.48 15.48 o -5 10 1 11.13 15.18 23.29 o -4 10 1 322.19 284.09 24.35 o -3 10 1 147.94 159.88 20.07 o -2 10 1 440.87 455.56 27.74 o -1 10 1 651.08 692.30 31.64 o 0 10 1 246.19 256.01 22.09 o 1 10 1 143.87 158.11 25.42 o 2 10 1 31.48 34.91 13.75 o 3 10 1 334.02 410.09 27.65 o 4 10 1 211.21 179.85 21.61 o 5 10 1 74.50 78.67 17.71 o -3 11 1 64.27 41.01 15.82 o -2 11 1 8.25 -2.44 25.33 o -1 11 1 49.99 41.45 20.77 o 0 11 1 38.55 53.21 20.08 o 1 11 1 18.93 4.51 17.77 o 2 11 1 102.16 111.69 19.34 o 3 11 1 91.01 125.90 25.64 o -11 0 2 94.43 104.62 39.74 o -10 0 2 284.78 338.46 56.71 o -9 0 2 2.30 -4.78 24.78 o -8 0 2 3614.95 3565.06 77.22 o -7 0 2 807.55 771.71 34.03 o -6 0 2 780.94 818.06 31.46 o -5 0 2 8033.55 7563.10 70.22 o -4 0 2 576.48 527.54 13.79 o -3 0 2 10980.98 10917.62 91.16 o -2 0 2 25481.31 26410.71 212.60 o -1 0 2 21417.39 22004.20 285.93 o 1 0 2 16555.19 17018.50 181.16 o 2 0 2 239.55 195.92 8.67 o 3 0 2 5458.98 5653.21 52.17 o 4 0 2 11341.22 11432.93 94.10 o 5 0 2 506.80 468.43 16.92 o 6 0 2 2010.07 1969.49 35.93 o 7 0 2 1683.42 1762.55 49.59 o 8 0 2 3.94 -0.88 12.12 o 9 0 2 1513.28 1658.04 55.55 o 10 0 2 18.00 8.69 16.50 o -10 1 2 26.54 24.55 11.94 o -9 1 2 113.32 115.94 14.78 o -8 1 2 0.13 24.84 10.91 o -7 1 2 40.21 43.35 10.00 o -6 1 2 601.60 523.01 19.22 o -5 1 2 105.03 115.09 7.13 o -4 1 2 2054.09 2138.97 20.66 o -3 1 2 4443.72 4723.43 31.45 o -2 1 2 743.84 865.99 10.32 o -1 1 2 7459.30 7876.19 44.31 o 0 1 2 4389.17 4418.75 26.83 o 1 1 2 600.10 676.41 11.72 o 2 1 2 993.95 967.85 11.50 o 3 1 2 0.54 1.35 3.21 o 4 1 2 1070.83 1080.70 15.80 o 5 1 2 395.56 377.33 14.12 o 6 1 2 306.75 331.72 13.39 o 7 1 2 182.99 209.53 17.83 o 8 1 2 182.83 206.30 15.91 o 9 1 2 33.92 37.08 11.58 o 10 1 2 71.39 40.89 14.20 o -10 2 2 827.44 846.07 41.28 o -9 2 2 243.11 248.73 18.61 o -8 2 2 966.11 982.08 29.10 o -7 2 2 802.03 781.44 24.54 o -6 2 2 2841.02 2785.66 41.12 o -5 2 2 6578.65 6822.87 48.44 o -4 2 2 58.65 64.00 5.28 o -3 2 2 24185.97 24490.35 125.38 o -2 2 2 49159.56 51228.77 229.40 o -1 2 2 1837.93 1574.66 19.41 o 0 2 2 5190.50 5275.97 34.27 o 1 2 2 4563.29 4925.69 33.58 o 2 2 2 14759.67 14690.29 115.04 o 3 2 2 1625.41 1639.92 17.78 o 4 2 2 13651.85 13596.89 77.30 o 5 2 2 1587.97 1533.56 22.31 o 6 2 2 521.86 470.32 13.59 o 7 2 2 2380.25 2406.00 40.88 o 8 2 2 55.38 43.98 10.80 o 9 2 2 557.13 545.11 33.57 o 10 2 2 170.79 212.16 51.25 o -10 3 2 3.11 4.23 16.26 o -9 3 2 89.39 76.70 13.36 o -8 3 2 385.69 382.84 20.51 o -7 3 2 160.36 166.21 15.71 o -6 3 2 940.59 947.37 24.85 o -5 3 2 20.10 23.46 5.90 o -4 3 2 3709.37 3974.26 36.62 o -3 3 2 7574.24 7751.65 49.64 o -2 3 2 9971.95 10008.16 57.29 o -1 3 2 1247.05 1455.78 15.42 o 0 3 2 15.69 19.40 3.06 o 1 3 2 1949.13 1938.43 20.54 o 2 3 2 4291.04 4252.14 30.27 o 3 3 2 706.60 797.38 12.97 o 4 3 2 400.01 424.49 11.29 o 5 3 2 184.21 174.93 8.99 o 6 3 2 520.55 513.00 19.25 o 7 3 2 36.05 22.71 8.82 o 8 3 2 64.98 52.47 26.55 o 9 3 2 0.01 2.15 14.19 o 10 3 2 113.02 130.41 45.04 o -10 4 2 460.83 505.80 41.62 o -9 4 2 19.28 11.89 17.03 o -8 4 2 1142.00 1228.02 50.42 o -7 4 2 513.22 464.34 23.77 o -6 4 2 2222.19 2020.73 42.78 o -5 4 2 3623.10 3893.17 42.31 o -4 4 2 185.70 174.92 8.77 o -3 4 2 6588.92 6341.03 45.39 o -2 4 2 4153.19 3840.03 31.33 o -1 4 2 9794.31 9822.81 52.59 o 0 4 2 8948.96 8928.45 63.28 o 1 4 2 1143.85 1098.19 13.49 o 2 4 2 10700.31 10503.52 61.05 o 3 4 2 427.24 408.59 10.39 o 4 4 2 3736.62 3738.68 43.23 o 5 4 2 618.34 569.26 15.93 o 6 4 2 1519.41 1348.90 35.30 o 7 4 2 933.08 983.17 42.25 o 8 4 2 12.56 3.93 14.71 o 9 4 2 621.98 580.71 91.11 o 10 4 2 125.17 150.44 27.51 o -9 5 2 101.77 101.02 27.33 o -8 5 2 192.83 281.49 41.04 o -7 5 2 632.26 645.04 27.95 o -6 5 2 1552.27 1514.83 38.70 o -5 5 2 32.85 28.51 8.34 o -4 5 2 1387.70 1377.93 21.34 o -3 5 2 1011.22 972.25 18.44 o -2 5 2 4990.05 4980.91 41.66 o -1 5 2 189.03 202.83 18.34 o 0 5 2 1165.48 1396.22 17.75 o 1 5 2 4618.85 4343.38 33.66 o 2 5 2 26.52 25.94 6.21 o 3 5 2 396.57 425.34 13.98 o 4 5 2 0.44 9.04 6.23 o 5 5 2 332.14 357.44 17.99 o 6 5 2 263.83 266.80 19.95 o 7 5 2 129.85 146.03 23.16 o 8 5 2 156.36 184.41 26.17 o 9 5 2 18.22 -6.51 17.35 o -9 6 2 48.59 35.74 21.19 o -8 6 2 734.29 769.16 42.12 o -7 6 2 345.85 330.42 29.43 o -6 6 2 1009.18 978.80 73.79 o -5 6 2 2053.03 2084.00 33.21 o -4 6 2 136.01 145.60 15.77 o -3 6 2 6151.91 5992.67 55.37 o -2 6 2 1679.11 1604.03 25.90 o -1 6 2 667.54 617.05 13.62 o 0 6 2 2942.09 2896.95 33.64 o 1 6 2 979.33 898.81 26.36 o 2 6 2 2643.98 2637.40 33.39 o 3 6 2 157.31 163.36 10.63 o 4 6 2 3039.14 3048.80 53.52 o 5 6 2 2388.12 2387.88 41.51 o 6 6 2 440.45 438.12 24.61 o 7 6 2 365.42 348.20 44.65 o 8 6 2 0.06 8.30 15.00 o 9 6 2 337.25 324.06 45.28 o -8 7 2 114.12 156.06 26.87 o -7 7 2 128.39 116.88 22.58 o -6 7 2 623.83 524.45 33.71 o -5 7 2 46.72 37.02 11.08 o -4 7 2 4193.71 4004.99 47.87 o -3 7 2 385.32 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