#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:08:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180825 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015654.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_2015654_Fobs loop_ _publ_author_name 'Li, Qiao-Yun' 'Li, Hong-Xi' 'Tang, Xiao-Yan' 'Yong, Zhang' 'Lang, Jian-Ping' _publ_section_title ; Bis[bis(3,5-dimethylpyrazol-1-yl)methane]bis(isothiocyanato)cadmium(II) and catena-poly[[di-\m-dicyanamidato-bis{[bis(3,5-dimethylpyrazol-1yl)methane]cadmium(II)}]-di-\m-dicyanamidato] ; _journal_coeditor_code OB3022 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m527 _journal_page_last m530 _journal_volume 62 _journal_year 2006 _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 110.445 _cell_angle_gamma 90.000 _cell_length_a 17.7562 _cell_length_b 12.8827 _cell_length_c 17.6367 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file ob3022IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' T in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 555.67 _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 3 0 0 5766.07 5399.90 152.94 o 4 0 0 308771.03 303455.72 2777.29 o 5 0 0 2449.89 2353.49 101.73 o 6 0 0 7038.35 6981.91 144.07 o 7 0 0 50566.18 49270.83 818.89 o 8 0 0 60645.77 62147.53 673.48 o 9 0 0 326.57 250.09 43.35 o 10 0 0 1856.17 1759.33 71.69 o 11 0 0 29763.80 31122.71 521.85 o 12 0 0 2812.82 2939.38 135.89 o 13 0 0 131.60 130.48 39.38 o 14 0 0 20.39 138.74 44.14 o 15 0 0 13868.50 15723.67 598.84 o 16 0 0 213.65 193.15 54.29 o 17 0 0 108.68 126.68 67.51 o 18 0 0 54.26 25.28 40.38 o 19 0 0 2171.83 2611.66 322.50 o 20 0 0 8.90 63.98 121.34 o 21 0 0 86.70 5.70 54.47 o 3 1 0 1454.40 1370.44 36.81 o 4 1 0 113.88 202.43 22.88 o 5 1 0 31787.48 30791.98 184.38 o 6 1 0 148913.83 151065.17 902.12 o 7 1 0 3197.91 3176.15 74.61 o 8 1 0 3851.37 3492.00 100.30 o 9 1 0 24746.47 25002.22 229.76 o 10 1 0 15654.04 15860.21 184.52 o 11 1 0 406.66 367.49 47.21 o 12 1 0 228.51 244.83 34.23 o 13 1 0 11706.38 12286.72 178.82 o 14 1 0 1599.28 1615.73 92.63 o 15 1 0 112.13 68.40 46.87 o 16 1 0 85.65 52.39 35.92 o 17 1 0 3423.61 3568.50 116.09 o 18 1 0 11.07 113.98 42.64 o 19 1 0 3.67 113.72 61.83 o 20 1 0 325.75 260.55 53.83 o 21 1 0 1014.16 812.43 200.02 o 0 2 0 84747.08 85903.27 650.85 o 1 2 0 939.38 881.28 32.82 o 2 2 0 1148.25 1055.20 46.49 o 3 2 0 94.07 192.01 22.91 o 4 2 0 71250.16 69885.65 617.99 o 5 2 0 2191.86 1932.05 58.73 o 6 2 0 4294.51 4394.01 102.91 o 7 2 0 8769.91 7830.79 107.56 o 8 2 0 35565.46 36304.75 272.77 o 9 2 0 5144.82 5245.93 126.08 o 10 2 0 230.24 253.23 41.36 o 11 2 0 13792.93 14040.92 191.16 o 12 2 0 3823.83 3853.24 98.78 o 13 2 0 455.31 422.91 50.11 o 14 2 0 549.72 404.00 52.35 o 15 2 0 14714.64 16521.68 246.48 o 16 2 0 273.40 195.92 48.72 o 17 2 0 448.19 281.95 48.39 o 18 2 0 7.15 110.62 33.92 o 19 2 0 1847.89 2173.32 193.53 o 20 2 0 0.29 75.07 56.67 o 21 2 0 29.59 50.02 61.43 o 1 3 0 5412.34 5712.34 87.95 o 2 3 0 88501.25 89192.93 535.61 o 3 3 0 5693.95 5717.37 176.58 o 4 3 0 58.83 18.54 29.80 o 5 3 0 3897.81 3528.96 109.21 o 6 3 0 37205.41 36347.06 380.26 o 7 3 0 3552.33 3443.39 80.40 o 8 3 0 3630.58 3830.70 95.69 o 9 3 0 16198.93 15774.28 160.40 o 10 3 0 7658.93 7619.81 200.90 o 11 3 0 238.66 190.43 25.56 o 12 3 0 848.90 848.46 56.97 o 13 3 0 4797.09 4832.20 95.71 o 14 3 0 602.97 553.04 55.91 o 15 3 0 187.28 179.20 35.46 o 16 3 0 230.97 195.32 40.93 o 17 3 0 1700.10 1868.89 110.69 o 18 3 0 21.61 -17.95 56.67 o 19 3 0 20.71 120.19 44.79 o 20 3 0 322.57 254.80 71.75 o 21 3 0 754.55 472.77 102.38 o 0 4 0 27604.76 26494.02 301.87 o 1 4 0 811.85 667.96 24.58 o 2 4 0 0.46 -25.13 25.13 o 3 4 0 931.88 822.18 36.29 o 4 4 0 19368.82 17890.79 184.48 o 5 4 0 0.50 -27.07 27.07 o 6 4 0 148.45 136.11 30.95 o 7 4 0 11664.27 11655.89 159.38 o 8 4 0 1850.33 1517.08 46.70 o 9 4 0 1.96 58.97 27.77 o 10 4 0 328.45 401.23 36.74 o 11 4 0 5098.26 5039.17 120.67 o 12 4 0 1000.70 864.33 78.17 o 13 4 0 528.39 386.05 48.64 o 14 4 0 427.08 383.70 48.41 o 15 4 0 4569.64 4569.85 137.39 o 16 4 0 12.36 69.52 43.30 o 17 4 0 49.08 68.23 43.71 o 18 4 0 230.54 213.93 54.41 o 19 4 0 677.31 441.68 117.83 o 20 4 0 84.24 156.12 61.41 o 1 5 0 15174.79 15042.56 136.49 o 2 5 0 9313.01 9038.08 126.04 o 3 5 0 1139.88 1272.63 52.74 o 4 5 0 199.20 116.53 19.31 o 5 5 0 4449.09 4346.01 95.50 o 6 5 0 8651.16 8530.81 142.97 o 7 5 0 300.28 354.77 41.26 o 8 5 0 1877.16 1984.27 80.07 o 9 5 0 6440.41 6874.27 179.27 o 10 5 0 1691.57 1712.57 89.32 o 11 5 0 18.65 87.78 62.87 o 12 5 0 423.77 441.75 53.94 o 13 5 0 1331.11 1521.89 106.31 o 14 5 0 2112.39 2047.42 102.17 o 15 5 0 218.80 184.35 49.71 o 16 5 0 280.47 249.88 40.48 o 17 5 0 597.61 590.47 123.95 o 18 5 0 237.71 91.72 90.50 o 19 5 0 71.83 137.10 53.77 o 20 5 0 0.24 59.07 68.95 o 0 6 0 2432.14 2383.47 74.25 o 1 6 0 2511.11 2647.11 55.89 o 2 6 0 78.28 78.25 16.39 o 3 6 0 6139.23 6353.50 107.19 o 4 6 0 1069.74 931.50 51.94 o 5 6 0 6955.14 7524.94 138.98 o 6 6 0 1082.99 1139.90 70.48 o 7 6 0 485.42 489.87 45.60 o 8 6 0 1903.46 1727.14 98.44 o 9 6 0 18.02 67.22 43.65 o 10 6 0 536.98 510.70 75.89 o 11 6 0 557.55 486.28 76.45 o 12 6 0 1367.07 1434.72 123.84 o 13 6 0 31.55 10.02 64.05 o 14 6 0 1.96 70.03 51.59 o 15 6 0 30.90 83.32 49.64 o 16 6 0 239.77 227.52 78.29 o 17 6 0 21.70 -4.99 82.72 o 18 6 0 9.05 132.83 61.57 o 19 6 0 89.29 310.30 83.71 o 20 6 0 107.13 99.98 54.72 o 1 7 0 955.07 808.75 51.01 o 2 7 0 289.54 390.08 30.34 o 3 7 0 5944.91 6140.70 128.02 o 4 7 0 1374.26 1437.73 38.20 o 5 7 0 15.06 77.10 27.66 o 6 7 0 1920.94 1783.71 73.90 o 7 7 0 3030.41 3371.11 104.24 o 8 7 0 440.18 510.85 58.77 o 9 7 0 10.65 77.34 22.35 o 10 7 0 473.70 385.12 44.83 o 11 7 0 207.30 295.90 56.81 o 12 7 0 221.34 121.46 66.13 o 13 7 0 78.69 176.56 44.77 o 14 7 0 1384.00 1200.86 131.97 o 15 7 0 32.21 105.82 62.82 o 16 7 0 133.00 87.42 62.29 o 17 7 0 11.65 24.11 66.77 o 18 7 0 407.14 340.42 78.58 o 19 7 0 42.28 107.39 124.94 o 0 8 0 966.24 883.40 84.71 o 1 8 0 5160.97 5526.76 109.58 o 2 8 0 390.87 501.27 37.35 o 3 8 0 3464.44 3619.65 76.95 o 4 8 0 794.31 903.03 48.86 o 5 8 0 5575.65 6120.74 129.51 o 6 8 0 393.74 519.74 52.28 o 7 8 0 2179.68 2208.84 94.42 o 8 8 0 475.72 260.98 44.77 o 9 8 0 1125.57 1354.15 99.40 o 10 8 0 1174.73 1102.96 94.77 o 11 8 0 1769.71 1436.63 106.49 o 12 8 0 2504.39 2517.26 296.94 o 13 8 0 97.75 164.72 51.99 o 14 8 0 150.45 109.64 60.34 o 15 8 0 121.47 168.81 53.60 o 16 8 0 699.64 471.95 207.56 o 17 8 0 0.09 44.94 58.42 o 18 8 0 38.00 95.00 57.99 o 1 9 0 6319.46 6749.15 162.73 o 2 9 0 2656.06 2603.15 87.50 o 3 9 0 7163.59 7606.20 117.99 o 4 9 0 1675.74 1837.68 67.03 o 5 9 0 341.68 315.80 36.80 o 6 9 0 48.42 63.47 16.34 o 7 9 0 1460.83 1805.65 109.98 o 8 9 0 2232.68 2508.37 118.08 o 9 9 0 192.61 173.07 35.21 o 10 9 0 766.72 778.11 88.82 o 11 9 0 1514.06 1794.85 151.82 o 12 9 0 330.14 372.86 80.81 o 13 9 0 470.17 563.18 159.69 o 14 9 0 820.95 828.95 123.09 o 15 9 0 2.20 68.44 49.69 o 16 9 0 42.18 104.73 57.46 o 17 9 0 84.89 37.75 137.54 o 18 9 0 590.74 460.18 109.62 o 0 10 0 1969.58 2041.37 104.64 o 1 10 0 162.64 185.17 25.25 o 2 10 0 173.03 175.04 24.45 o 3 10 0 838.53 757.85 56.36 o 4 10 0 1214.44 1216.84 73.67 o 5 10 0 5178.33 5673.35 129.83 o 6 10 0 672.73 673.22 66.89 o 7 10 0 187.33 170.71 33.94 o 8 10 0 472.18 494.14 61.27 o 9 10 0 1214.38 1292.94 102.45 o 10 10 0 3149.19 3510.21 199.21 o 11 10 0 914.66 1038.01 127.02 o 12 10 0 360.24 213.39 54.72 o 13 10 0 163.71 180.86 54.84 o 14 10 0 958.07 1066.53 131.44 o 15 10 0 331.77 338.59 95.31 o 16 10 0 613.18 732.61 153.16 o 17 10 0 0.01 130.74 56.65 o 1 11 0 699.54 783.30 53.76 o 2 11 0 3233.28 3030.56 78.69 o 3 11 0 2729.85 2748.62 88.13 o 4 11 0 1436.26 1553.72 70.28 o 5 11 0 575.77 477.54 45.51 o 6 11 0 1062.68 1085.86 65.78 o 7 11 0 2435.82 2687.35 128.83 o 8 11 0 751.44 782.80 114.89 o 9 11 0 975.33 1216.10 115.14 o 10 11 0 65.15 185.09 45.33 o 11 11 0 966.48 1076.21 142.29 o 12 11 0 212.37 185.21 77.36 o 13 11 0 519.64 380.28 89.38 o 14 11 0 118.18 115.47 55.19 o 15 11 0 104.07 -52.56 62.28 o 16 11 0 3.35 137.79 56.76 o 0 12 0 4353.26 4414.00 145.77 o 1 12 0 2130.87 2059.26 91.72 o 2 12 0 62.50 58.19 21.20 o 3 12 0 118.98 69.98 23.71 o 4 12 0 3069.00 2817.92 107.23 o 5 12 0 2333.17 2638.10 119.64 o 6 12 0 555.23 452.74 50.97 o 7 12 0 619.91 781.00 157.13 o 8 12 0 174.68 178.91 72.74 o 9 12 0 1024.96 1013.83 137.41 o 10 12 0 197.50 143.25 45.49 o 11 12 0 861.24 597.95 130.45 o 12 12 0 71.25 108.10 46.17 o 13 12 0 289.07 182.03 85.99 o 14 12 0 21.35 115.09 63.66 o 15 12 0 206.49 221.41 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-10 2 22 1250.72 1003.98 119.78 o -9 2 22 2375.50 2660.43 290.28 o -8 2 22 4.78 106.06 57.54 o -7 2 22 2097.99 2077.40 175.30 o -6 2 22 2569.57 2559.48 225.01 o -5 2 22 674.46 521.03 111.39 o -4 2 22 108.96 265.81 76.71 o -3 2 22 866.41 836.21 127.51 o -12 3 22 264.27 366.02 82.12 o -11 3 22 1902.52 1903.83 182.15 o -10 3 22 3.76 108.46 47.14 o -9 3 22 1496.81 1604.15 159.33 o -8 3 22 1434.38 1343.54 212.70 o -7 3 22 975.59 957.22 145.62 o -6 3 22 58.86 169.81 64.00 o -5 3 22 1074.11 1036.72 157.51 o -4 3 22 1874.30 1937.83 252.39 o -10 4 22 523.33 219.57 129.97 o -9 4 22 573.88 518.35 100.30 o -8 4 22 47.12 103.55 47.03 o -7 4 22 260.13 209.51 90.57 o -6 4 22 735.61 686.24 169.66 o -5 4 22 452.14 336.46 77.89 o