#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015653.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_2015653_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 114.334 _cell_angle_gamma 90.000 _cell_length_a 10.1171 _cell_length_b 15.9510 _cell_length_c 9.8582 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file ob3022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' T in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.00 _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 56.55 55.25 4.35 o 3 0 0 7630.14 7600.29 60.55 o 4 0 0 1452.33 1346.09 20.99 o 5 0 0 8140.25 8205.29 79.49 o 6 0 0 2386.02 2188.90 31.77 o 7 0 0 364.47 339.80 14.64 o 8 0 0 3760.20 3883.41 101.08 o 9 0 0 699.83 677.02 24.55 o 10 0 0 101.54 88.49 12.81 o 11 0 0 840.15 726.81 72.21 o 2 1 0 96.02 117.45 5.08 o 3 1 0 1812.67 1896.46 13.67 o 4 1 0 26.87 23.97 3.46 o 5 1 0 112.14 114.62 5.61 o 6 1 0 342.62 328.97 8.97 o 7 1 0 358.98 326.90 10.13 o 8 1 0 12.13 13.56 3.85 o 9 1 0 92.38 95.47 8.61 o 10 1 0 31.53 21.55 6.50 o 11 1 0 20.20 12.20 4.53 o 1 2 0 13301.00 13249.07 71.63 o 2 2 0 6002.10 6044.28 33.80 o 3 2 0 3490.72 3443.05 54.39 o 4 2 0 10504.72 10227.51 60.14 o 5 2 0 1577.45 1669.25 17.13 o 6 2 0 2541.09 2603.10 25.51 o 7 2 0 3311.44 3335.30 40.89 o 8 2 0 268.70 249.63 9.94 o 9 2 0 1179.25 1200.54 31.79 o 10 2 0 413.07 378.13 18.74 o 11 2 0 440.22 396.82 19.74 o 1 3 0 2762.45 2809.34 16.13 o 2 3 0 6334.15 6601.83 32.85 o 3 3 0 335.65 326.15 7.57 o 4 3 0 132.04 135.90 5.54 o 5 3 0 1261.90 1317.87 15.91 o 6 3 0 324.01 301.39 9.04 o 7 3 0 10.05 21.60 3.91 o 8 3 0 31.52 27.32 4.42 o 9 3 0 164.03 163.66 11.58 o 10 3 0 148.31 140.78 10.56 o 0 4 0 29.32 27.34 6.42 o 1 4 0 519.37 608.37 10.70 o 2 4 0 6027.32 5780.98 43.65 o 3 4 0 8435.88 8430.26 49.99 o 4 4 0 4850.57 4866.25 36.16 o 5 4 0 4175.84 4199.46 35.98 o 6 4 0 2305.74 2322.45 28.07 o 7 4 0 1373.83 1405.47 20.68 o 8 4 0 743.67 711.47 15.23 o 9 4 0 595.09 593.55 19.67 o 10 4 0 737.35 760.52 22.50 o 1 5 0 3159.04 3190.23 19.95 o 2 5 0 1344.05 1334.71 20.10 o 3 5 0 7.27 12.60 2.93 o 4 5 0 0.68 1.63 2.75 o 5 5 0 7.26 15.19 3.32 o 6 5 0 6.98 13.80 3.62 o 7 5 0 245.92 223.33 8.82 o 8 5 0 22.50 25.35 5.91 o 9 5 0 0.17 13.42 3.64 o 10 5 0 68.80 78.74 7.66 o 0 6 0 607.03 507.85 22.98 o 1 6 0 5.87 7.92 2.90 o 2 6 0 2489.92 2268.90 17.10 o 3 6 0 4390.87 4382.30 38.92 o 4 6 0 5083.20 5286.01 39.78 o 5 6 0 2463.93 2464.51 25.05 o 6 6 0 596.00 580.11 11.45 o 7 6 0 1870.11 1856.27 28.30 o 8 6 0 1865.58 1905.59 36.65 o 9 6 0 997.10 1060.79 52.22 o 10 6 0 451.56 438.61 20.82 o 1 7 0 519.84 561.29 12.36 o 2 7 0 1263.94 1278.21 15.78 o 3 7 0 3.53 7.27 2.62 o 4 7 0 2.22 10.28 2.60 o 5 7 0 130.51 144.17 6.58 o 6 7 0 61.91 74.23 5.59 o 7 7 0 417.12 431.12 13.46 o 8 7 0 4.93 10.62 4.81 o 9 7 0 48.03 29.79 7.65 o 10 7 0 69.93 79.83 9.63 o 0 8 0 2890.47 2961.79 40.85 o 1 8 0 4099.17 3957.40 31.66 o 2 8 0 3248.85 3068.57 26.49 o 3 8 0 2050.77 2043.56 21.71 o 4 8 0 3844.77 4052.51 36.12 o 5 8 0 343.63 334.31 9.22 o 6 8 0 530.74 526.54 12.09 o 7 8 0 3220.11 3317.48 46.47 o 8 8 0 1670.11 1725.61 49.09 o 9 8 0 1042.30 986.22 25.98 o 10 8 0 143.40 109.16 12.69 o 1 9 0 178.83 174.15 7.48 o 2 9 0 1813.78 1804.67 31.60 o 3 9 0 175.88 170.60 6.83 o 4 9 0 44.75 60.19 4.73 o 5 9 0 46.54 32.47 4.10 o 6 9 0 648.78 617.01 15.59 o 7 9 0 33.16 23.12 4.77 o 8 9 0 45.56 39.28 7.05 o 9 9 0 23.63 22.25 6.52 o 0 10 0 10013.24 10598.64 164.66 o 1 10 0 2470.04 2592.10 26.45 o 2 10 0 2902.01 3050.11 30.21 o 3 10 0 2668.24 2667.33 26.13 o 4 10 0 543.09 503.66 11.92 o 5 10 0 2097.67 2120.51 32.52 o 6 10 0 662.00 659.16 16.58 o 7 10 0 814.55 795.47 21.11 o 8 10 0 1486.95 1503.45 45.63 o 9 10 0 213.79 198.17 12.86 o 1 11 0 182.41 152.04 7.05 o 2 11 0 68.39 61.35 5.39 o 3 11 0 742.05 702.44 15.13 o 4 11 0 54.69 53.23 6.86 o 5 11 0 353.55 324.53 12.14 o 6 11 0 101.94 102.80 9.08 o 7 11 0 29.25 28.92 6.45 o 8 11 0 123.82 136.77 11.73 o 9 11 0 16.17 21.24 4.95 o 0 12 0 448.62 402.61 14.92 o 1 12 0 3876.82 4037.08 49.35 o 2 12 0 2252.62 2220.77 30.88 o 3 12 0 321.91 276.43 9.97 o 4 12 0 3298.16 3519.71 54.12 o 5 12 0 308.03 298.95 13.50 o 6 12 0 295.84 276.85 17.32 o 7 12 0 1494.65 1502.44 46.07 o 8 12 0 32.16 25.00 6.88 o 1 13 0 29.68 17.07 3.44 o 2 13 0 176.86 164.38 10.56 o 3 13 0 307.66 278.36 11.91 o 4 13 0 3.11 -2.55 5.74 o 5 13 0 200.54 199.54 16.24 o 6 13 0 9.41 22.13 7.64 o 7 13 0 127.19 131.29 14.87 o 8 13 0 1.84 13.54 5.72 o 0 14 0 2367.03 2367.96 65.23 o 1 14 0 454.54 407.98 17.56 o 2 14 0 465.65 467.76 17.51 o 3 14 0 1290.82 1309.84 32.96 o 4 14 0 842.20 844.98 26.56 o 5 14 0 740.59 759.11 28.62 o 6 14 0 263.90 259.82 16.55 o 7 14 0 292.32 297.56 16.39 o 1 15 0 420.49 392.89 16.78 o 2 15 0 144.83 121.31 10.65 o 3 15 0 98.88 102.16 10.31 o 4 15 0 4.07 12.10 3.38 o 5 15 0 0.22 6.93 3.11 o 6 15 0 160.64 167.18 12.86 o 0 16 0 916.13 916.97 51.73 o 1 16 0 401.60 387.55 18.63 o 2 16 0 320.85 343.23 18.15 o 3 16 0 695.87 671.42 26.53 o 4 16 0 850.72 864.58 50.14 o 5 16 0 345.07 317.01 17.32 o 6 16 0 297.92 330.32 21.53 o 1 17 0 12.96 21.96 4.98 o 2 17 0 18.58 14.20 5.31 o 3 17 0 0.06 13.92 7.84 o 4 17 0 23.78 7.69 5.98 o 5 17 0 62.35 64.81 11.76 o 0 18 0 320.25 304.56 25.43 o 1 18 0 378.93 377.00 18.32 o 2 18 0 440.86 436.78 21.71 o 3 18 0 490.48 461.82 22.94 o 1 19 0 47.98 37.93 7.42 o -11 1 1 1183.08 1175.40 35.30 o -10 1 1 828.61 815.44 24.67 o -9 1 1 1321.09 1342.48 25.60 o -8 1 1 3453.80 3511.75 45.27 o -7 1 1 1336.40 1316.63 17.14 o -6 1 1 1161.44 1068.70 14.63 o -5 1 1 2962.62 2903.89 24.31 o -4 1 1 13903.09 14259.27 79.22 o -3 1 1 4687.90 4533.75 23.84 o -2 1 1 2466.32 2474.38 13.33 o 1 1 1 4240.49 4145.71 21.24 o 2 1 1 7.30 40.57 3.74 o 3 1 1 3657.73 3551.98 21.59 o 4 1 1 7483.25 7538.67 48.79 o 5 1 1 8777.30 9401.58 71.34 o 6 1 1 1539.99 1595.52 18.11 o 7 1 1 447.94 425.82 10.79 o 8 1 1 491.97 514.19 26.88 o 9 1 1 706.87 776.50 27.44 o 10 1 1 201.77 215.66 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10 1 38.28 29.09 5.10 o -2 10 1 46.41 30.93 4.19 o -1 10 1 862.68 880.32 16.81 o 0 10 1 1904.92 1957.59 21.96 o 1 10 1 228.01 248.20 8.84 o 2 10 1 0.88 7.21 2.62 o 3 10 1 23.34 24.29 4.39 o 4 10 1 173.60 177.70 8.95 o 5 10 1 43.69 38.88 5.96 o 6 10 1 1.75 1.73 4.09 o 7 10 1 66.16 60.89 11.68 o 8 10 1 0.43 13.67 4.78 o 9 10 1 114.66 98.91 11.32 o -9 11 1 686.28 700.59 24.40 o -8 11 1 797.67 747.78 24.58 o -7 11 1 1247.30 1290.92 33.23 o -6 11 1 749.87 774.83 22.40 o -5 11 1 50.89 73.85 8.70 o -4 11 1 1614.40 1576.31 22.92 o -3 11 1 1958.81 1989.28 24.09 o -2 11 1 1646.46 1602.17 19.51 o -1 11 1 1214.23 1215.08 16.91 o 0 11 1 1186.19 1171.23 16.21 o 1 11 1 2535.53 2476.00 26.84 o 2 11 1 1714.17 1678.95 21.64 o 3 11 1 1127.79 1059.07 19.90 o 4 11 1 2026.35 2115.96 34.72 o 5 11 1 1940.42 1969.58 39.95 o 6 11 1 473.40 486.11 16.43 o 7 11 1 755.38 763.28 27.81 o 8 11 1 285.34 274.96 15.92 o -9 12 1 11.09 5.94 5.32 o -8 12 1 25.83 26.44 7.92 o -7 12 1 200.43 205.59 12.80 o -6 12 1 324.01 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