#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018828.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_2018828_Fobs loop_ _publ_author_name 'Wang, Jun' 'Tao, Jian-Qing' 'Xu, Xiao-Juan' 'Tan, Chun-Yun' _publ_section_title ; A one-dimensional coordination polymer with a three-dimensional supramolecular framework: catena-poly[[[(3,4,7,8-tetramethyl-1,10-phenanthroline)cadmium(II)]-\m~3~-4,4'-sulfonyldibenzoato] trihydrate] ; _journal_coeditor_code QS3020 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 241 _journal_page_last 243 _journal_volume 69 _journal_year 2013 _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 105.826 _cell_angle_gamma 90.000 _cell_length_a 13.5444 _cell_length_b 11.9489 _cell_length_c 18.5184 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file qs3020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 382.24 _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 32642.11 26334.10 1310.91 o 3 0 0 2618.23 3441.68 80.55 o 4 0 0 0.84 90.15 20.90 o 5 0 0 1345.80 1272.05 94.83 o 6 0 0 21488.34 23832.03 1135.83 o 7 0 0 2325.88 2398.21 160.37 o 8 0 0 20950.04 19822.47 1020.87 o 9 0 0 8017.27 8311.28 736.54 o 10 0 0 15893.20 14146.84 1540.79 o 11 0 0 2230.44 2733.45 239.49 o 12 0 0 1466.13 1365.96 232.29 o 13 0 0 0.39 75.46 149.58 o 14 0 0 1079.80 1307.99 331.00 o 15 0 0 72.24 52.39 161.71 o 1 1 0 5491.60 5063.12 198.18 o 2 1 0 12106.19 13019.41 299.15 o 3 1 0 3471.22 3141.03 147.04 o 4 1 0 10091.21 10871.29 355.54 o 5 1 0 14289.33 13771.47 455.13 o 6 1 0 19285.07 20394.68 439.44 o 7 1 0 3223.31 3264.10 84.94 o 8 1 0 635.24 624.79 78.18 o 9 1 0 87.33 122.83 52.86 o 10 1 0 1435.86 1512.79 126.41 o 11 1 0 1701.99 1993.81 166.64 o 12 1 0 2266.35 2289.76 187.26 o 13 1 0 1208.61 1508.67 180.03 o 14 1 0 854.86 992.24 214.70 o 15 1 0 169.96 182.71 140.76 o 0 2 0 51049.27 59217.57 1785.71 o 1 2 0 14839.11 17926.64 282.74 o 2 2 0 14344.07 11303.22 429.79 o 3 2 0 241.11 171.03 25.65 o 4 2 0 1979.29 1714.38 71.77 o 5 2 0 3471.08 3530.62 152.93 o 6 2 0 1447.75 1710.49 67.02 o 7 2 0 2856.05 3000.59 94.13 o 8 2 0 19.22 44.41 30.97 o 9 2 0 1668.69 1782.45 126.89 o 10 2 0 97.79 80.63 54.39 o 11 2 0 1466.97 1454.01 132.39 o 12 2 0 58.07 49.46 63.01 o 13 2 0 1.42 13.87 79.30 o 14 2 0 105.43 61.88 118.76 o 15 2 0 386.49 271.18 156.36 o 1 3 0 5666.75 6133.62 217.87 o 2 3 0 4154.77 3799.40 244.84 o 3 3 0 0.66 6.36 18.77 o 4 3 0 2060.69 1967.68 83.03 o 5 3 0 797.49 893.73 62.70 o 6 3 0 3884.50 3609.13 112.32 o 7 3 0 0.24 -5.68 27.44 o 8 3 0 193.00 197.06 39.94 o 9 3 0 35.42 29.40 45.83 o 10 3 0 575.74 619.24 93.70 o 11 3 0 242.48 212.67 75.22 o 12 3 0 352.98 382.84 95.12 o 13 3 0 414.48 208.41 98.21 o 14 3 0 496.30 495.76 169.91 o 15 3 0 9.39 -74.80 105.25 o 0 4 0 9898.79 11315.88 280.97 o 1 4 0 15620.79 15149.66 282.33 o 2 4 0 26.82 70.94 22.69 o 3 4 0 1829.89 1133.99 420.84 o 4 4 0 2083.92 2169.40 94.43 o 5 4 0 5229.43 5524.21 154.25 o 6 4 0 2406.15 2509.52 111.43 o 7 4 0 3698.13 3595.73 203.99 o 8 4 0 1961.61 1931.29 110.39 o 9 4 0 4129.77 3975.77 261.03 o 10 4 0 93.08 121.99 70.21 o 11 4 0 1980.60 1860.22 177.32 o 12 4 0 349.41 415.18 116.18 o 13 4 0 245.35 277.00 141.44 o 14 4 0 127.39 148.42 136.62 o 1 5 0 443.84 454.56 44.30 o 2 5 0 10009.46 10368.12 269.83 o 3 5 0 7097.78 6960.61 188.77 o 4 5 0 9689.99 9046.46 666.06 o 5 5 0 10600.28 10021.98 219.46 o 6 5 0 7211.19 7825.65 203.28 o 7 5 0 2971.09 3018.83 135.80 o 8 5 0 64.25 56.84 43.25 o 9 5 0 771.71 807.98 144.52 o 10 5 0 339.71 323.41 114.31 o 11 5 0 2125.73 2067.95 187.06 o 12 5 0 2305.55 1911.77 242.82 o 13 5 0 2195.07 2099.46 269.41 o 14 5 0 434.72 524.29 181.49 o 0 6 0 14900.59 15324.76 372.27 o 1 6 0 9584.43 9742.91 224.78 o 2 6 0 10287.70 10618.80 366.54 o 3 6 0 484.71 449.64 52.41 o 4 6 0 131.62 175.96 42.58 o 5 6 0 388.16 160.06 104.03 o 6 6 0 5631.87 5743.72 185.71 o 7 6 0 4961.09 5034.62 182.36 o 8 6 0 8155.52 8562.96 246.06 o 9 6 0 1309.58 1342.34 176.75 o 10 6 0 3639.97 3411.36 268.92 o 11 6 0 639.23 674.25 162.85 o 12 6 0 34.24 2.19 146.04 o 13 6 0 51.01 15.50 166.43 o 14 6 0 76.11 120.44 189.17 o 1 7 0 38.82 18.47 26.57 o 2 7 0 3047.65 2977.79 117.05 o 3 7 0 3880.85 4185.35 145.29 o 4 7 0 5089.26 5108.26 167.85 o 5 7 0 1342.80 1475.50 103.63 o 6 7 0 5717.14 5719.69 294.13 o 7 7 0 1059.14 1001.09 117.01 o 8 7 0 796.20 737.40 109.74 o 9 7 0 412.76 213.76 153.79 o 10 7 0 194.11 300.00 176.70 o 11 7 0 227.06 153.62 171.65 o 12 7 0 1067.61 1386.66 329.65 o 13 7 0 5.27 61.65 167.60 o 0 8 0 372.70 476.37 169.12 o 1 8 0 52.19 66.65 52.28 o 2 8 0 125.81 206.75 64.52 o 3 8 0 258.13 288.37 72.81 o 4 8 0 0.50 -10.85 46.18 o 5 8 0 28.95 22.94 55.71 o 6 8 0 12.56 45.81 61.62 o 7 8 0 158.35 175.25 79.97 o 8 8 0 13.99 29.12 73.96 o 9 8 0 36.37 14.99 109.15 o 10 8 0 53.97 22.57 143.52 o 11 8 0 56.49 -4.38 148.91 o 12 8 0 0.02 43.46 163.06 o 1 9 0 235.99 136.03 95.51 o 2 9 0 1788.82 1809.23 201.95 o 3 9 0 3465.20 3372.26 259.16 o 4 9 0 3909.32 4449.79 221.97 o 5 9 0 1390.16 1421.24 144.85 o 6 9 0 4439.54 4209.18 231.95 o 7 9 0 203.05 200.54 87.01 o 8 9 0 5.73 -26.03 78.26 o 9 9 0 162.15 161.54 161.20 o 10 9 0 246.13 154.97 171.98 o 11 9 0 392.14 221.51 199.61 o 12 9 0 876.56 979.86 311.80 o 0 10 0 8750.81 8412.59 594.62 o 1 10 0 3937.98 3550.84 281.56 o 2 10 0 4386.17 4541.22 382.54 o 3 10 0 743.99 599.79 145.43 o 4 10 0 905.37 1101.74 179.66 o 5 10 0 296.47 222.11 145.37 o 6 10 0 2657.36 2474.09 255.42 o 7 10 0 1797.44 1691.04 221.08 o 8 10 0 3144.12 3076.01 397.54 o 1 11 0 1087.88 1035.13 183.38 o 2 11 0 810.46 763.96 168.96 o 3 11 0 128.56 205.22 109.72 o 4 11 0 669.09 450.37 141.71 o 5 11 0 1629.16 1678.43 226.52 o 6 11 0 368.18 424.49 149.60 o 7 11 0 434.31 348.66 154.37 o 8 11 0 230.33 82.37 134.76 o 0 12 0 866.33 926.29 265.81 o 1 12 0 1440.62 1290.05 230.18 o 2 12 0 437.65 505.40 161.78 o 3 12 0 218.19 139.58 113.87 o 4 12 0 77.95 66.14 97.76 o 5 12 0 37.10 136.12 113.62 o 6 12 0 89.12 179.29 137.61 o 7 12 0 645.30 644.92 218.98 o 8 12 0 420.56 357.95 214.43 o 1 13 0 5.92 24.89 102.64 o 2 13 0 101.07 122.68 170.55 o 3 13 0 436.86 281.37 142.07 o 4 13 0 338.53 331.34 151.15 o 5 13 0 5.23 -57.65 105.70 o 6 13 0 0.21 36.97 125.00 o 0 14 0 43.68 116.57 190.35 o 1 14 0 193.98 281.97 193.04 o 2 14 0 44.11 -74.89 95.03 o -15 1 1 250.54 334.16 163.06 o -14 1 1 354.07 256.06 165.92 o -13 1 1 659.05 691.13 181.48 o -12 1 1 924.91 975.78 118.33 o -11 1 1 84.15 65.96 58.96 o -10 1 1 187.26 113.07 57.54 o -9 1 1 1723.70 1721.09 117.62 o -8 1 1 377.61 338.53 39.94 o -7 1 1 16127.15 17233.40 357.85 o -6 1 1 348.72 414.50 35.70 o -5 1 1 2780.83 2901.31 91.63 o -4 1 1 2320.41 2490.70 72.68 o -3 1 1 0.85 2.23 12.28 o -2 1 1 6154.39 5455.19 253.25 o -1 1 1 1015.94 1601.70 61.41 o 0 1 1 2581.53 1754.23 49.03 o 1 1 1 12332.11 14800.71 161.19 o 2 1 1 673.44 502.64 26.25 o 3 1 1 1537.05 1623.06 64.97 o 4 1 1 5911.33 5805.95 124.95 o 5 1 1 35.96 58.44 16.53 o 6 1 1 4449.48 4131.65 169.78 o 7 1 1 1474.70 1517.85 87.12 o 8 1 1 2749.90 2545.66 135.93 o 9 1 1 3058.19 2931.34 156.55 o 10 1 1 8.94 5.93 46.12 o 11 1 1 1952.38 2246.91 160.43 o 12 1 1 15.43 -1.71 55.93 o 13 1 1 276.52 283.64 95.77 o 14 1 1 491.15 420.40 168.65 o 15 1 1 123.27 199.23 152.26 o -15 2 1 690.16 768.79 205.49 o -14 2 1 1516.11 1567.74 368.65 o -13 2 1 1035.54 1058.60 334.79 o -12 2 1 2026.45 2053.79 189.49 o -11 2 1 8687.51 8508.70 313.96 o -10 2 1 659.71 744.85 94.37 o -9 2 1 1352.17 1579.69 116.26 o -8 2 1 355.17 419.81 45.29 o -7 2 1 4597.11 4369.11 149.00 o -6 2 1 11387.68 11545.03 277.07 o -5 2 1 13221.53 13240.42 574.80 o -4 2 1 18185.56 18308.70 465.19 o -3 2 1 12755.57 11751.34 405.55 o -2 2 1 7530.75 7473.38 140.99 o -1 2 1 30256.90 30679.58 574.50 o 0 2 1 7203.60 7051.44 184.60 o 1 2 1 2323.93 2782.24 223.44 o 2 2 1 11235.02 12059.35 259.09 o 3 2 1 21144.19 19650.55 483.58 o 4 2 1 8065.42 7968.35 173.51 o 5 2 1 27796.28 28289.41 765.22 o 6 2 1 12789.78 13120.28 452.89 o 7 2 1 7790.93 7440.99 273.52 o 8 2 1 633.45 685.05 84.08 o 9 2 1 72.40 38.06 44.74 o 10 2 1 4218.17 4400.96 219.54 o 11 2 1 376.65 448.03 93.67 o 12 2 1 1882.03 2029.10 192.32 o 13 2 1 2275.75 2418.65 188.60 o 14 2 1 486.52 415.40 168.98 o 15 2 1 753.31 937.15 223.65 o -15 3 1 100.41 194.74 143.39 o -14 3 1 31.94 103.44 121.88 o -13 3 1 1165.34 1161.22 209.21 o -12 3 1 94.99 42.40 72.51 o -11 3 1 305.94 409.82 85.38 o -10 3 1 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