#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016943.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_2016943_Fobs loop_ _publ_author_name 'Wang, Guangbin' 'Slebodnick, Carla' 'Yee, Gordon T.' _publ_section_title ; Two transition metal coordination polymers of the 7,7,8,8-tetracyanoquinodimethane dianion (TCNQ^2{-^}) ; _journal_coeditor_code SQ3174 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m28 _journal_page_last m32 _journal_volume 65 _journal_year 2009 _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 105.275 _cell_angle_gamma 90.000 _cell_length_a 9.4197 _cell_length_b 18.2526 _cell_length_c 17.0040 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.8239 _[local]_cod_data_source_file sq3174IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' cs657 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 292.96 _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 4828.69 4552.47 48.35 o 3 0 0 655.38 751.97 38.87 o 4 0 0 2843.17 2776.42 56.59 o 5 0 0 3604.96 3501.99 65.78 o 6 0 0 5089.08 5130.16 84.78 o 7 0 0 3161.25 3307.53 77.83 o 8 0 0 313.60 264.38 44.65 o 9 0 0 3074.31 3431.73 93.40 o 10 0 0 697.15 648.97 87.79 o 11 0 0 951.21 1290.54 112.65 o 2 1 0 3297.98 3304.65 31.40 o 3 1 0 11.76 13.28 23.42 o 4 1 0 1081.91 1155.32 31.60 o 5 1 0 278.59 280.78 26.16 o 6 1 0 16.15 7.97 23.31 o 7 1 0 41.35 33.79 26.15 o 8 1 0 13.42 7.20 33.89 o 9 1 0 72.32 53.17 38.17 o 10 1 0 15.22 -1.91 43.98 o 2 2 0 157.90 90.32 23.49 o 3 2 0 86.10 50.41 26.25 o 4 2 0 2084.65 1956.95 41.96 o 5 2 0 1955.03 1796.63 43.07 o 6 2 0 866.40 823.67 50.21 o 7 2 0 1576.89 1620.65 49.42 o 8 2 0 1645.47 1764.84 56.13 o 9 2 0 226.59 208.46 41.60 o 10 2 0 1123.82 1104.65 58.22 o 1 3 0 5680.85 6214.85 105.50 o 2 3 0 5104.29 5382.75 57.30 o 3 3 0 511.75 456.75 30.18 o 4 3 0 46.86 49.11 27.08 o 5 3 0 1.07 6.76 26.04 o 6 3 0 1027.13 933.15 38.69 o 7 3 0 543.70 494.59 37.46 o 8 3 0 110.03 74.68 35.32 o 9 3 0 32.97 24.33 39.69 o 10 3 0 14.03 15.04 43.01 o 0 4 0 15535.83 16022.26 117.09 o 1 4 0 913.68 930.72 25.82 o 2 4 0 1343.08 1311.79 21.26 o 3 4 0 3303.46 3150.18 47.75 o 4 4 0 6020.60 5964.99 65.22 o 5 4 0 4881.62 4923.16 64.75 o 6 4 0 4585.37 4620.27 68.71 o 7 4 0 2900.09 3026.66 63.25 o 8 4 0 476.97 476.75 40.60 o 9 4 0 349.94 359.38 44.51 o 10 4 0 350.10 351.00 48.30 o 1 5 0 2030.20 2126.03 38.01 o 2 5 0 925.00 933.98 18.37 o 3 5 0 1965.27 2088.05 27.74 o 4 5 0 141.64 139.20 18.91 o 5 5 0 145.15 142.98 27.75 o 6 5 0 74.69 46.39 29.99 o 7 5 0 104.35 90.53 33.52 o 8 5 0 268.96 208.33 47.88 o 9 5 0 34.54 26.93 38.55 o 10 5 0 39.08 16.76 46.12 o 0 6 0 5222.66 4972.57 91.51 o 1 6 0 4273.74 4256.58 65.46 o 2 6 0 12638.52 13196.89 251.70 o 3 6 0 12931.86 13597.78 64.40 o 4 6 0 2283.74 2232.79 28.44 o 5 6 0 901.69 916.22 27.27 o 6 6 0 1380.26 1469.83 52.90 o 7 6 0 9729.09 10322.95 110.68 o 8 6 0 935.19 919.65 48.96 o 9 6 0 262.31 294.73 45.81 o 10 6 0 217.56 212.88 47.41 o 1 7 0 449.97 467.17 39.95 o 2 7 0 339.38 353.69 25.06 o 3 7 0 167.24 156.66 13.89 o 4 7 0 359.30 325.89 16.60 o 5 7 0 19.60 10.61 14.85 o 6 7 0 90.73 70.46 17.64 o 7 7 0 516.21 492.06 42.62 o 8 7 0 118.23 104.62 37.93 o 9 7 0 3.82 17.66 54.30 o 10 7 0 54.02 37.41 46.37 o 0 8 0 5974.01 6509.83 112.36 o 1 8 0 5679.04 6134.25 78.79 o 2 8 0 3263.81 3425.52 64.84 o 3 8 0 4486.17 4839.35 53.97 o 4 8 0 561.99 489.32 17.60 o 5 8 0 955.85 897.35 23.24 o 6 8 0 2376.40 2485.40 35.76 o 7 8 0 1016.69 1023.91 48.37 o 8 8 0 1989.46 2078.05 65.44 o 9 8 0 552.84 581.54 51.70 o 10 8 0 126.00 81.32 48.91 o 1 9 0 131.59 184.84 37.27 o 2 9 0 539.70 603.01 41.69 o 3 9 0 50.87 32.57 21.50 o 4 9 0 75.70 44.26 13.05 o 5 9 0 36.40 35.37 15.08 o 6 9 0 2232.44 2380.91 70.92 o 7 9 0 261.83 243.58 38.13 o 8 9 0 286.49 244.09 43.77 o 9 9 0 1.68 -3.28 45.16 o 10 9 0 16.53 8.67 57.00 o 0 10 0 7948.08 8159.94 138.00 o 1 10 0 5386.03 5403.15 107.45 o 2 10 0 4963.27 5009.12 81.05 o 3 10 0 4347.68 4363.99 79.46 o 4 10 0 5243.73 5436.39 89.89 o 5 10 0 92.23 68.12 21.43 o 6 10 0 424.28 366.88 37.94 o 7 10 0 1805.46 1843.76 60.56 o 8 10 0 893.33 924.83 53.36 o 9 10 0 1128.72 1418.52 83.16 o 1 11 0 58.77 58.98 33.29 o 2 11 0 2.11 -3.25 34.64 o 3 11 0 23.86 22.04 32.88 o 4 11 0 141.51 139.97 41.01 o 5 11 0 14.88 6.15 21.87 o 6 11 0 1.88 0.54 37.25 o 7 11 0 0.02 2.67 39.11 o 8 11 0 62.62 55.03 42.82 o 9 11 0 0.44 4.42 46.39 o 0 12 0 5444.86 5944.69 131.12 o 1 12 0 932.41 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379.47 438.39 70.72 o -11 1 1 3.22 4.55 55.14 o -10 1 1 0.04 24.59 54.79 o -9 1 1 2.80 -5.49 37.86 o -8 1 1 66.82 39.09 32.71 o -7 1 1 93.72 48.67 25.87 o -6 1 1 50.54 30.98 22.98 o -5 1 1 527.16 511.49 27.30 o -4 1 1 150.21 122.97 23.35 o -3 1 1 6590.13 6654.95 58.00 o -2 1 1 33.07 25.71 16.61 o 2 1 1 395.98 381.59 21.66 o 3 1 1 4350.03 4254.44 43.28 o 4 1 1 1349.75 1347.76 31.89 o 5 1 1 2431.52 2488.09 47.66 o 6 1 1 0.01 1.93 23.54 o 7 1 1 101.36 73.86 27.10 o 8 1 1 27.58 13.79 33.55 o 9 1 1 32.51 28.35 38.71 o 10 1 1 12.14 13.66 44.54 o -11 2 1 0.10 11.95 47.61 o -10 2 1 0.12 9.53 41.73 o -9 2 1 226.32 173.77 39.51 o -8 2 1 363.64 295.43 37.87 o -7 2 1 9.95 25.00 28.34 o -6 2 1 31.01 20.53 24.58 o -5 2 1 590.61 567.18 30.13 o -4 2 1 189.97 191.34 26.15 o -3 2 1 758.96 754.52 31.18 o -2 2 1 6319.12 6622.21 38.09 o 2 2 1 5658.24 5763.58 61.27 o 3 2 1 4070.66 4042.40 72.20 o 4 2 1 53.18 40.96 26.27 o 5 2 1 25.12 22.10 26.09 o 6 2 1 166.06 171.97 37.85 o 7 2 1 613.58 580.96 39.20 o 8 2 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