#------------------------------------------------------------------------------ #$Date: 2011-03-09 10:38:09 +0200 (Wed, 09 Mar 2011) $ #$Revision: 14261 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017980.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_2017980_Fobs loop_ _publ_author_name 'Zuluaga, Fabio' 'Grande, Carlos' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; 1,4-Phenylenebis(methylene) bis(9H-carbazole-9-carbodithioate) ; _journal_coeditor_code GG3251 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o77 _journal_page_last o79 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.646 _cell_angle_gamma 90.000 _cell_length_a 10.2963 _cell_length_b 10.0793 _cell_length_c 13.1368 _exptl_crystal_F_000 612.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file gg3251Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CD-02' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.85 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 5168.98 5208.99 72.45 o 4 0 0 3554.50 3837.54 58.48 o 6 0 0 197.03 229.92 18.32 o 8 0 0 2.88 46.90 66.45 o 10 0 0 1062.82 1025.02 39.92 o 12 0 0 325.14 335.55 94.86 o 1 1 0 2818.72 2695.03 30.33 o 2 1 0 4858.92 5066.09 45.14 o 3 1 0 2852.85 2928.94 30.04 o 4 1 0 3634.95 3781.77 37.07 o 5 1 0 1788.55 1858.92 25.48 o 6 1 0 1260.22 1159.01 18.62 o 7 1 0 1065.42 1091.69 23.59 o 8 1 0 167.53 190.12 26.89 o 9 1 0 291.33 341.82 21.27 o 10 1 0 718.71 694.40 32.99 o 11 1 0 66.97 81.68 23.59 o 12 1 0 3.19 9.27 21.75 o 0 2 0 231.98 214.45 5.82 o 1 2 0 25.25 31.14 3.61 o 2 2 0 824.11 877.43 10.25 o 3 2 0 2159.79 2141.12 21.44 o 4 2 0 713.55 708.38 12.56 o 5 2 0 17.04 24.45 5.66 o 6 2 0 115.87 121.97 7.88 o 7 2 0 453.91 472.81 18.52 o 8 2 0 14.84 26.90 13.83 o 9 2 0 29.29 25.66 11.11 o 10 2 0 21.40 12.38 24.20 o 11 2 0 9.06 40.44 26.67 o 12 2 0 328.71 278.05 42.13 o 1 3 0 21.54 27.49 4.85 o 2 3 0 1053.54 1039.95 12.59 o 3 3 0 1558.86 1726.39 17.80 o 4 3 0 250.91 300.98 7.48 o 5 3 0 1641.75 1605.33 20.30 o 6 3 0 18.30 18.22 9.71 o 7 3 0 382.49 372.73 14.07 o 8 3 0 519.05 490.23 19.60 o 9 3 0 377.81 288.11 19.54 o 10 3 0 0.26 5.52 17.42 o 11 3 0 71.52 132.46 25.05 o 12 3 0 55.43 44.35 26.81 o 0 4 0 2972.66 3212.41 43.78 o 1 4 0 950.74 850.46 11.12 o 2 4 0 420.20 457.70 8.64 o 3 4 0 161.97 205.38 7.14 o 4 4 0 286.08 316.89 8.05 o 5 4 0 8.83 22.97 10.18 o 6 4 0 301.26 302.84 11.54 o 7 4 0 56.66 51.06 8.37 o 8 4 0 303.41 278.15 14.40 o 9 4 0 557.82 601.16 27.45 o 10 4 0 33.21 12.29 20.27 o 11 4 0 271.64 335.27 29.82 o 1 5 0 23.34 21.26 4.95 o 2 5 0 1555.50 1593.39 18.40 o 3 5 0 73.77 53.59 7.28 o 4 5 0 1054.17 1091.25 18.56 o 5 5 0 253.26 247.27 10.66 o 6 5 0 62.79 67.30 15.61 o 7 5 0 2150.02 2095.86 32.97 o 8 5 0 250.73 262.20 17.80 o 9 5 0 70.44 80.08 23.99 o 10 5 0 1.22 55.97 24.40 o 11 5 0 126.19 120.11 27.80 o 0 6 0 687.58 717.76 21.28 o 1 6 0 290.80 298.66 9.01 o 2 6 0 387.76 354.20 9.94 o 3 6 0 2143.06 2098.72 27.17 o 4 6 0 70.60 93.32 9.15 o 5 6 0 1280.04 1262.13 22.68 o 6 6 0 196.54 212.03 13.39 o 7 6 0 905.89 837.23 24.96 o 8 6 0 2.78 11.63 15.35 o 9 6 0 68.14 100.47 27.75 o 10 6 0 155.42 182.72 26.06 o 1 7 0 968.95 945.65 16.72 o 2 7 0 619.02 583.87 13.88 o 3 7 0 311.49 325.71 11.55 o 4 7 0 2994.40 3008.71 40.82 o 5 7 0 254.43 256.26 12.76 o 6 7 0 7.67 37.07 14.74 o 7 7 0 226.42 234.99 18.27 o 8 7 0 234.08 225.31 19.61 o 9 7 0 145.87 170.66 32.79 o 10 7 0 1.43 4.47 27.50 o 0 8 0 253.26 235.10 20.22 o 1 8 0 390.08 405.30 15.26 o 2 8 0 11.85 8.98 10.67 o 3 8 0 17.47 40.17 10.04 o 4 8 0 27.38 22.91 10.12 o 5 8 0 132.12 106.54 14.05 o 6 8 0 172.39 153.42 16.27 o 7 8 0 92.33 62.41 15.64 o 8 8 0 27.31 42.19 25.26 o 9 8 0 60.78 23.66 35.03 o 1 9 0 6.43 1.15 13.42 o 2 9 0 49.26 70.24 13.04 o 3 9 0 243.61 206.39 14.85 o 4 9 0 11.32 21.27 14.33 o 5 9 0 150.28 143.20 17.02 o 6 9 0 92.94 94.22 14.70 o 7 9 0 31.19 43.95 21.28 o 8 9 0 191.56 228.49 33.61 o 0 10 0 5.68 28.99 18.48 o 1 10 0 59.58 63.17 16.38 o 2 10 0 200.03 194.44 16.41 o 3 10 0 17.49 12.53 13.81 o 4 10 0 269.38 290.25 17.23 o 5 10 0 1.84 22.92 20.89 o 6 10 0 257.56 302.01 25.69 o 7 10 0 0.02 4.28 21.10 o 1 11 0 52.80 67.11 17.01 o 2 11 0 27.70 39.81 15.94 o 3 11 0 0.52 38.22 19.53 o 4 11 0 222.94 222.23 23.22 o 5 11 0 156.31 173.85 23.63 o 0 12 0 369.57 379.31 31.80 o 1 12 0 159.70 148.26 32.54 o 2 12 0 1.82 -5.40 23.42 o -11 0 1 109.56 85.54 36.23 o -9 0 1 183.69 259.69 26.67 o -7 0 1 1690.44 1581.39 46.78 o -5 0 1 233.86 208.98 10.97 o -3 0 1 2114.90 2195.47 32.87 o 1 0 1 5483.90 3122.42 463.44 o 3 0 1 55.13 85.49 10.26 o 5 0 1 731.47 729.20 19.04 o 7 0 1 569.23 573.64 32.15 o 9 0 1 544.17 548.31 41.61 o 11 0 1 123.68 170.28 37.60 o -12 1 1 5.23 -25.34 25.34 o -11 1 1 312.36 330.08 25.41 o -10 1 1 128.72 130.37 22.28 o -9 1 1 1.71 29.52 17.87 o -8 1 1 1855.80 1913.41 42.92 o -7 1 1 1555.86 1544.06 31.79 o -6 1 1 84.45 73.32 7.43 o -5 1 1 365.70 441.91 10.03 o -4 1 1 242.00 244.69 7.57 o -3 1 1 41.01 51.76 5.86 o -2 1 1 12.66 6.75 4.60 o -1 1 1 126.15 132.57 3.58 o 1 1 1 1132.99 1071.45 14.66 o 2 1 1 13188.51 12949.70 141.23 o 3 1 1 51.80 49.51 5.09 o 4 1 1 1100.07 1069.45 16.59 o 5 1 1 5139.44 5517.15 61.41 o 6 1 1 1502.35 1512.22 23.06 o 7 1 1 343.32 333.82 15.28 o 8 1 1 514.09 515.45 29.92 o 9 1 1 27.20 47.92 18.14 o 10 1 1 86.51 79.89 28.36 o 11 1 1 68.73 102.37 32.09 o 12 1 1 70.79 109.21 29.59 o -12 2 1 0.69 14.31 25.19 o -11 2 1 37.03 -4.16 19.82 o -10 2 1 8.42 3.24 14.07 o -9 2 1 250.30 217.86 17.78 o -8 2 1 375.62 369.64 31.56 o -7 2 1 164.26 154.15 12.54 o -6 2 1 39.27 59.04 10.24 o -5 2 1 2312.41 2285.59 26.17 o -4 2 1 8004.79 8376.28 72.80 o -3 2 1 4789.92 4849.54 41.88 o -2 2 1 310.07 318.11 6.99 o -1 2 1 715.69 769.03 8.91 o 0 2 1 1598.17 1568.12 15.43 o 1 2 1 4.05 2.43 4.67 o 2 2 1 897.37 892.23 10.59 o 3 2 1 677.41 687.28 11.04 o 4 2 1 79.79 69.57 6.56 o 5 2 1 222.27 197.88 8.63 o 6 2 1 264.49 250.74 13.02 o 7 2 1 1424.18 1402.44 26.20 o 8 2 1 964.00 955.28 23.62 o 9 2 1 85.48 91.11 16.25 o 10 2 1 0.73 51.34 18.32 o 11 2 1 261.04 221.90 23.26 o 12 2 1 379.14 341.53 32.97 o -12 3 1 338.50 316.87 29.69 o -11 3 1 0.16 -18.98 18.98 o -10 3 1 537.22 480.75 25.99 o -9 3 1 243.71 234.81 16.60 o -8 3 1 246.55 244.39 15.62 o -7 3 1 316.25 309.85 13.67 o -6 3 1 509.98 474.46 13.38 o -5 3 1 1.14 6.87 5.26 o -4 3 1 0.00 1.66 5.39 o -3 3 1 223.51 203.19 6.54 o -2 3 1 1399.24 1421.27 15.03 o -1 3 1 210.27 244.77 6.95 o 0 3 1 21.69 29.97 5.39 o 1 3 1 1345.66 1273.31 14.27 o 2 3 1 3.42 1.24 4.43 o 3 3 1 87.40 78.95 5.61 o 4 3 1 3732.00 3855.62 38.05 o 5 3 1 84.09 84.10 6.99 o 6 3 1 0.46 -0.85 8.98 o 7 3 1 1073.42 1022.92 26.22 o 8 3 1 20.71 45.74 14.14 o 9 3 1 29.06 10.06 16.03 o 10 3 1 38.93 32.11 21.83 o 11 3 1 3.51 68.01 23.84 o -11 4 1 6.94 8.57 24.87 o -10 4 1 118.66 132.98 20.13 o -9 4 1 69.72 79.76 20.34 o -8 4 1 206.29 215.08 13.39 o -7 4 1 0.79 52.26 18.97 o -6 4 1 1419.64 1414.50 22.89 o -5 4 1 110.42 100.04 8.51 o -4 4 1 469.48 537.84 11.11 o -3 4 1 53.48 58.95 5.72 o -2 4 1 2569.82 2637.36 26.21 o -1 4 1 472.43 426.18 8.44 o 0 4 1 3837.00 3779.01 35.88 o 1 4 1 188.60 221.25 6.01 o 2 4 1 2799.37 2955.78 29.49 o 3 4 1 259.26 283.74 6.93 o 4 4 1 53.65 44.60 5.70 o 5 4 1 227.77 239.28 9.44 o 6 4 1 9.54 -0.24 9.39 o 7 4 1 0.38 10.24 14.81 o 8 4 1 540.46 545.03 24.12 o 9 4 1 151.33 182.09 18.90 o 10 4 1 419.36 470.27 30.79 o 11 4 1 7.46 31.28 24.60 o -11 5 1 0.40 22.43 28.66 o -10 5 1 221.25 278.80 25.55 o -9 5 1 318.89 341.45 20.56 o -8 5 1 439.65 430.09 16.22 o -7 5 1 34.37 33.11 11.15 o -6 5 1 920.82 866.67 17.99 o -5 5 1 587.49 555.72 13.56 o -4 5 1 63.10 42.15 7.64 o -3 5 1 69.32 39.84 6.12 o -2 5 1 4.55 1.43 5.65 o -1 5 1 215.63 215.65 6.74 o 0 5 1 6393.09 6888.89 62.69 o 1 5 1 970.53 937.34 13.10 o 2 5 1 183.32 146.75 6.07 o 3 5 1 11.80 3.13 5.20 o 4 5 1 726.94 660.91 13.85 o 5 5 1 1265.60 1310.56 21.10 o 6 5 1 0.78 13.60 11.23 o 7 5 1 9.03 78.17 23.17 o 8 5 1 226.27 148.13 21.98 o 9 5 1 7.56 3.66 16.36 o 10 5 1 50.36 89.88 23.22 o 11 5 1 296.64 304.46 29.16 o -10 6 1 257.09 198.59 22.48 o -9 6 1 82.55 41.99 29.20 o -8 6 1 105.72 114.59 16.43 o -7 6 1 461.96 469.07 25.11 o -6 6 1 231.69 257.12 16.01 o -5 6 1 0.28 5.62 9.86 o -4 6 1 2173.56 2112.30 31.37 o -3 6 1 118.66 135.15 9.28 o -2 6 1 669.38 658.08 13.34 o -1 6 1 85.06 108.25 7.29 o 0 6 1 29.49 25.79 7.28 o 1 6 1 122.20 141.51 9.15 o 2 6 1 12.61 11.13 7.69 o 3 6 1 92.86 96.62 7.93 o 4 6 1 5.61 14.91 8.12 o 5 6 1 468.48 499.06 13.95 o 6 6 1 1332.47 1291.91 23.29 o 7 6 1 30.90 24.66 17.62 o 8 6 1 12.28 14.99 18.79 o 9 6 1 35.11 74.09 44.14 o 10 6 1 155.53 185.58 26.45 o -10 7 1 123.63 83.87 27.21 o -9 7 1 66.17 48.77 19.69 o -8 7 1 2.93 52.54 19.68 o -7 7 1 53.78 90.52 17.89 o -6 7 1 81.58 76.25 14.19 o -5 7 1 198.42 222.69 14.89 o -4 7 1 75.44 94.67 15.12 o -3 7 1 488.36 452.31 13.24 o -2 7 1 431.59 402.92 12.27 o -1 7 1 929.44 944.35 16.89 o 0 7 1 110.16 110.15 9.80 o 1 7 1 71.79 78.75 9.20 o 2 7 1 123.43 124.52 8.80 o 3 7 1 1387.67 1333.85 21.42 o 4 7 1 153.38 131.82 9.75 o 5 7 1 383.98 381.65 14.78 o 6 7 1 85.22 104.22 23.83 o 7 7 1 6.35 32.17 14.83 o 8 7 1 47.34 33.11 26.63 o 9 7 1 141.26 188.19 29.01 o 10 7 1 4.97 11.97 35.67 o -9 8 1 10.08 13.57 20.71 o -8 8 1 149.41 153.93 22.21 o -7 8 1 641.19 605.97 25.27 o -6 8 1 21.85 19.18 14.90 o -5 8 1 131.25 134.62 25.26 o -4 8 1 813.02 749.22 22.26 o -3 8 1 1720.51 1606.63 29.42 o -2 8 1 227.90 243.43 16.27 o -1 8 1 138.05 128.61 10.57 o 0 8 1 1925.77 1903.35 30.07 o 1 8 1 189.26 195.27 12.39 o 2 8 1 505.07 492.94 20.09 o 3 8 1 1636.25 1573.53 24.74 o 4 8 1 0.44 3.99 11.07 o 5 8 1 4.35 8.05 14.02 o 6 8 1 11.61 26.76 13.96 o 7 8 1 167.32 195.50 20.53 o 8 8 1 23.71 27.40 24.14 o 9 8 1 331.84 391.45 32.47 o -8 9 1 30.93 38.78 23.61 o -7 9 1 184.48 154.59 18.72 o -6 9 1 17.21 37.70 18.66 o -5 9 1 8.06 13.85 15.20 o -4 9 1 154.23 127.13 14.13 o -3 9 1 1.02 5.74 12.13 o -2 9 1 310.68 322.30 16.14 o -1 9 1 764.06 707.12 19.67 o 0 9 1 972.61 989.12 21.63 o 1 9 1 529.56 533.61 17.40 o 2 9 1 94.42 122.96 13.28 o 3 9 1 193.89 217.38 14.39 o 4 9 1 10.30 -0.36 13.42 o 5 9 1 55.24 63.88 14.37 o 6 9 1 44.49 43.25 24.53 o 7 9 1 215.20 221.69 24.51 o 8 9 1 179.12 190.57 29.71 o -7 10 1 4.02 12.29 24.66 o -6 10 1 0.19 6.34 15.98 o -5 10 1 143.19 130.61 15.35 o -4 10 1 20.98 13.81 13.70 o -3 10 1 522.30 513.87 20.07 o -2 10 1 21.01 35.10 12.84 o -1 10 1 66.99 89.95 12.61 o 0 10 1 5.35 -8.78 14.16 o 1 10 1 0.70 18.02 11.21 o 2 10 1 102.03 126.65 15.06 o 3 10 1 113.47 116.06 17.06 o 4 10 1 35.75 11.41 18.34 o 5 10 1 252.92 251.70 23.15 o 6 10 1 9.66 -2.86 18.91 o -5 11 1 0.87 -16.83 18.86 o -4 11 1 0.91 13.49 17.13 o -3 11 1 7.75 26.08 40.00 o -2 11 1 603.30 626.31 25.56 o -1 11 1 19.49 96.03 18.97 o 0 11 1 2.10 -14.41 14.41 o 1 11 1 182.25 199.02 18.64 o 2 11 1 5.65 -0.95 19.76 o 3 11 1 102.43 97.19 24.09 o 4 11 1 219.75 251.34 23.35 o 5 11 1 123.24 119.94 22.90 o -2 12 1 36.65 -13.63 27.88 o -1 12 1 186.78 209.40 28.41 o 0 12 1 22.38 11.37 18.03 o 1 12 1 0.00 -19.89 21.74 o 2 12 1 1.49 25.16 20.89 o -12 0 2 128.15 101.63 83.37 o -10 0 2 0.13 -17.57 21.40 o -8 0 2 5352.70 5228.83 111.23 o -6 0 2 3257.98 3331.83 51.64 o -4 0 2 3087.10 3299.78 47.97 o -2 0 2 4500.03 4818.48 57.21 o 0 0 2 1672.04 1411.35 41.20 o 2 0 2 2169.60 2076.35 29.69 o 4 0 2 1463.35 1437.34 30.00 o 6 0 2 146.78 186.98 14.73 o 8 0 2 2379.75 2391.87 69.47 o 10 0 2 0.11 22.72 34.67 o 12 0 2 137.27 311.39 85.76 o -12 1 2 412.90 431.15 41.82 o -11 1 2 11.96 18.18 19.70 o -10 1 2 0.00 11.27 21.66 o -9 1 2 0.15 29.96 16.60 o -8 1 2 0.00 27.51 16.21 o -7 1 2 272.64 313.42 18.73 o -6 1 2 663.72 717.58 14.49 o -5 1 2 704.09 613.33 14.56 o -4 1 2 1958.18 1972.57 21.61 o -3 1 2 667.98 720.40 10.50 o -2 1 2 3163.51 3250.10 28.49 o -1 1 2 347.39 341.11 5.88 o 0 1 2 6.04 -2.19 2.19 o 1 1 2 3631.29 3529.72 34.70 o 2 1 2 42.05 56.93 4.67 o 3 1 2 4090.03 4267.90 46.28 o 4 1 2 1128.67 1159.03 16.37 o 5 1 2 159.84 196.40 8.18 o 6 1 2 1088.25 1060.18 19.08 o 7 1 2 15.54 22.19 11.86 o 8 1 2 25.79 3.34 11.06 o 9 1 2 17.49 12.29 19.27 o 10 1 2 250.30 251.19 27.81 o 11 1 2 207.81 237.36 27.56 o 12 1 2 61.97 53.77 32.82 o -12 2 2 111.61 62.30 20.75 o -11 2 2 116.75 109.33 31.56 o -10 2 2 653.76 628.20 32.87 o -9 2 2 148.87 163.81 17.61 o -8 2 2 368.90 384.77 19.37 o -7 2 2 3.06 4.84 14.20 o -6 2 2 63.61 67.27 10.26 o -5 2 2 412.29 400.68 9.87 o -4 2 2 24.35 10.29 5.43 o -3 2 2 2.54 14.42 5.37 o -2 2 2 178.00 192.44 6.04 o -1 2 2 4953.73 5026.68 43.06 o 0 2 2 1495.05 1389.00 16.19 o 1 2 2 1.97 11.87 4.12 o 2 2 2 486.77 512.92 8.77 o 3 2 2 1435.50 1500.78 17.81 o 4 2 2 61.90 60.20 5.94 o 5 2 2 8.39 2.96 6.77 o 6 2 2 877.02 857.36 17.32 o 7 2 2 461.09 489.76 17.25 o 8 2 2 1715.28 1652.88 48.77 o 9 2 2 321.52 305.35 26.74 o 10 2 2 45.22 -10.13 17.44 o 11 2 2 24.39 2.25 32.82 o -12 3 2 23.14 75.94 23.24 o -11 3 2 25.72 -25.98 25.98 o -10 3 2 49.03 27.98 27.38 o -9 3 2 4.34 5.94 11.93 o -8 3 2 96.57 112.68 22.20 o -7 3 2 19.35 42.94 18.91 o -6 3 2 441.17 438.97 14.26 o -5 3 2 201.10 212.95 7.77 o -4 3 2 83.76 123.82 6.67 o -3 3 2 1523.17 1450.43 16.26 o -2 3 2 2683.04 2829.56 26.13 o -1 3 2 239.87 245.67 6.19 o 0 3 2 4698.64 4650.19 44.39 o 1 3 2 371.69 358.53 7.25 o 2 3 2 122.65 120.47 4.71 o 3 3 2 0.59 -4.98 4.98 o 4 3 2 2879.48 3008.03 32.93 o 5 3 2 0.01 5.87 7.25 o 6 3 2 23.17 24.77 11.22 o 7 3 2 690.12 671.69 22.70 o 8 3 2 5.12 5.25 12.77 o 9 3 2 760.23 695.43 27.18 o 10 3 2 16.52 24.62 22.90 o 11 3 2 12.42 33.63 23.71 o -11 4 2 1.44 -20.37 20.37 o -10 4 2 23.47 23.43 15.64 o -9 4 2 592.47 562.41 19.81 o -8 4 2 336.63 299.86 19.13 o -7 4 2 521.65 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