#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181257 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/35/2233505.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_2233505_Fobs loop_ _publ_author_name 'Dong, Zhenming' 'Liu, Bo' _publ_section_title ; Bis(10-methoxybenzo[h]quinolinium) tetrachloridozinc ; _journal_coeditor_code HY2499 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m131 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.810 _cell_angle_beta 92.508 _cell_angle_gamma 114.967 _cell_length_a 8.3846 _cell_length_b 9.6352 _cell_length_c 18.3482 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8653 _cod_data_source_file hy2499Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s737p in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.24 _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, -z' 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 1 0 0 677.87 0.25 1.37 o 3 0 0 153.31 225.23 19.13 o 4 0 0 10.41 25.79 8.29 o 5 0 0 2222.16 2230.85 55.14 o 6 0 0 579.42 514.39 44.34 o 7 0 0 198.59 221.66 23.21 o 8 0 0 1.61 36.57 14.01 o -9 1 0 40.43 72.19 34.33 o -8 1 0 3.47 38.02 16.01 o -7 1 0 303.89 287.50 24.32 o -6 1 0 1937.40 1703.34 52.06 o -5 1 0 773.77 734.26 31.11 o -4 1 0 112.14 121.76 12.18 o -3 1 0 337.64 487.01 27.00 o 0 1 0 269.01 411.64 13.61 o 1 1 0 11369.05 18167.63 163.83 o 3 1 0 1938.48 1788.93 52.34 o 4 1 0 98.38 107.85 13.27 o 5 1 0 40.30 42.90 11.63 o 6 1 0 199.42 197.96 21.58 o 7 1 0 357.03 398.10 34.33 o 8 1 0 7.26 13.39 16.05 o -9 2 0 0.55 24.83 20.75 o -8 2 0 111.32 172.53 44.72 o -7 2 0 513.68 474.45 31.05 o -6 2 0 604.03 495.25 35.65 o -5 2 0 1506.61 1479.60 44.88 o -4 2 0 609.85 651.21 28.12 o -3 2 0 504.90 571.81 13.79 o 0 2 0 928.10 1090.17 19.96 o 2 2 0 1852.19 1944.36 66.60 o 3 2 0 1900.14 2195.12 34.85 o 4 2 0 408.86 419.99 15.49 o 5 2 0 758.44 639.39 31.26 o 6 2 0 375.16 332.10 37.70 o 7 2 0 236.83 233.21 34.87 o -9 3 0 58.60 73.31 38.35 o -8 3 0 45.01 82.10 21.42 o -7 3 0 229.11 214.60 24.24 o -6 3 0 1512.70 1298.15 62.45 o -5 3 0 299.80 330.05 22.12 o -4 3 0 83.61 98.35 8.34 o -3 3 0 875.89 806.23 38.10 o 0 3 0 399.14 445.78 14.73 o 1 3 0 892.35 990.19 23.94 o 2 3 0 116.18 140.90 31.83 o 3 3 0 1589.92 1727.38 34.00 o 4 3 0 63.21 79.27 13.84 o 5 3 0 8.80 9.17 13.22 o 6 3 0 154.49 185.71 38.31 o 7 3 0 1.89 13.25 16.85 o -9 4 0 13.76 38.76 21.66 o -8 4 0 175.40 204.95 38.56 o -7 4 0 0.21 20.34 15.49 o -6 4 0 515.34 469.75 41.33 o -5 4 0 16.44 40.09 7.23 o -4 4 0 62.11 86.64 11.23 o -3 4 0 3789.47 4216.34 60.83 o -2 4 0 2691.51 2856.18 47.20 o -1 4 0 180.97 173.81 10.73 o 0 4 0 320.31 296.25 13.58 o 1 4 0 1405.66 1456.92 34.42 o 2 4 0 12.06 12.07 9.94 o 3 4 0 176.26 223.80 13.83 o 4 4 0 3791.13 3470.35 121.30 o 5 4 0 8.66 5.51 14.69 o 6 4 0 127.95 144.18 36.87 o -9 5 0 47.78 39.32 21.32 o -8 5 0 312.86 275.51 38.28 o -7 5 0 264.89 267.22 35.41 o -6 5 0 31.22 37.68 17.83 o -5 5 0 3208.67 3278.65 60.10 o -4 5 0 62.82 67.40 11.04 o -3 5 0 4181.11 4662.79 69.95 o -2 5 0 4545.34 5363.32 72.61 o -1 5 0 694.34 655.36 22.46 o 0 5 0 498.97 434.31 17.65 o 1 5 0 1808.35 1939.55 41.97 o 2 5 0 63.36 114.23 19.54 o 3 5 0 274.86 201.35 22.13 o 4 5 0 54.23 59.08 24.56 o 5 5 0 2.16 0.94 14.09 o -9 6 0 177.72 161.48 37.16 o -8 6 0 281.23 229.47 35.02 o -7 6 0 227.49 210.26 31.17 o -6 6 0 118.24 131.36 27.44 o -5 6 0 609.18 549.74 27.48 o -4 6 0 37.96 38.93 9.84 o -3 6 0 579.32 592.80 25.73 o -2 6 0 31.98 75.24 9.91 o -1 6 0 3513.89 3788.75 61.54 o 0 6 0 103.15 144.73 25.24 o 1 6 0 1003.24 1045.59 54.97 o 2 6 0 1374.31 1294.80 61.59 o 3 6 0 32.03 61.30 17.86 o 4 6 0 331.02 308.47 41.71 o 5 6 0 44.40 59.73 25.75 o -9 7 0 93.23 112.80 33.85 o -8 7 0 92.16 89.39 27.82 o -7 7 0 1.04 2.90 13.39 o -6 7 0 0.67 11.17 6.11 o -5 7 0 302.21 270.38 20.19 o -4 7 0 25.69 39.81 8.94 o -3 7 0 111.84 132.45 13.68 o -2 7 0 25.96 50.38 17.45 o -1 7 0 123.19 123.17 25.49 o 0 7 0 580.20 563.68 43.51 o 1 7 0 21.34 68.83 20.41 o 2 7 0 1140.10 1121.63 62.04 o 3 7 0 17.83 23.20 12.45 o 4 7 0 130.41 124.31 35.99 o -9 8 0 38.02 30.11 18.53 o -8 8 0 30.68 37.43 22.12 o -7 8 0 485.07 465.72 46.32 o -6 8 0 313.67 345.45 22.90 o -5 8 0 222.87 216.92 18.67 o -4 8 0 158.20 222.28 18.10 o -3 8 0 0.65 16.88 12.35 o -2 8 0 1215.97 1219.55 65.20 o -1 8 0 97.87 142.43 30.16 o 0 8 0 304.63 348.59 37.31 o 1 8 0 8.06 21.91 15.52 o 2 8 0 12.12 27.94 15.91 o -8 9 0 204.53 201.46 31.75 o -7 9 0 187.59 173.90 28.50 o -6 9 0 58.33 92.80 15.22 o -5 9 0 437.08 424.99 38.11 o -4 9 0 90.31 100.52 25.41 o -3 9 0 158.38 201.50 34.33 o -2 9 0 630.64 589.95 48.97 o -1 9 0 577.74 508.44 47.12 o 0 9 0 187.70 265.76 41.21 o 1 9 0 67.98 59.08 21.60 o -6 10 0 108.13 170.06 22.90 o -5 10 0 0.77 30.56 14.55 o -4 10 0 266.57 293.23 35.54 o -3 10 0 1.23 35.47 19.04 o -2 10 0 305.71 282.99 36.04 o -1 10 0 603.70 594.29 54.12 o 0 10 0 157.07 215.05 39.84 o -5 11 0 16.22 43.92 16.33 o -4 11 0 69.03 94.71 27.29 o -3 11 0 1.01 23.47 15.45 o 3 -11 1 10.04 36.98 16.95 o 4 -11 1 26.29 48.18 23.16 o 5 -11 1 364.67 334.25 37.80 o 0 -10 1 207.44 226.33 40.27 o 1 -10 1 96.01 69.67 25.37 o 2 -10 1 37.83 67.58 24.91 o 3 -10 1 217.45 245.34 39.09 o 4 -10 1 28.91 44.34 19.26 o 5 -10 1 381.76 404.40 39.84 o 6 -10 1 314.10 352.73 34.92 o 7 -10 1 160.05 172.80 28.25 o -1 -9 1 68.79 70.49 23.38 o 0 -9 1 213.39 218.79 36.26 o 1 -9 1 60.11 94.11 25.47 o 2 -9 1 66.91 138.30 28.86 o 3 -9 1 160.48 185.27 32.06 o 4 -9 1 0.40 7.05 11.62 o 5 -9 1 475.36 472.38 27.83 o 6 -9 1 801.75 750.11 36.67 o 7 -9 1 209.57 207.18 37.66 o 8 -9 1 15.14 38.37 22.08 o -2 -8 1 4.90 11.44 11.55 o -1 -8 1 413.59 347.46 37.51 o 0 -8 1 1454.32 1247.63 68.80 o 1 -8 1 907.30 983.22 60.10 o 2 -8 1 970.98 885.00 55.47 o 3 -8 1 529.84 426.26 36.83 o 4 -8 1 43.50 53.76 12.34 o 5 -8 1 17.44 25.44 9.42 o 6 -8 1 27.50 49.78 11.66 o 7 -8 1 339.85 301.11 37.49 o 8 -8 1 17.66 24.94 18.07 o 9 -8 1 82.64 117.37 32.60 o -4 -7 1 2.26 11.62 16.22 o -3 -7 1 155.63 147.08 26.36 o -2 -7 1 47.79 89.25 21.84 o -1 -7 1 189.17 175.02 29.90 o 0 -7 1 107.16 111.30 25.07 o 1 -7 1 642.50 594.53 44.39 o 2 -7 1 0.74 60.13 10.61 o 3 -7 1 332.77 350.59 20.86 o 4 -7 1 123.79 160.67 14.94 o 5 -7 1 76.39 91.34 14.44 o 6 -7 1 103.90 107.45 25.90 o 7 -7 1 4.60 8.37 11.37 o 8 -7 1 2.43 4.19 11.69 o 9 -7 1 105.51 140.95 35.60 o -5 -6 1 101.09 61.71 28.03 o -4 -6 1 0.15 30.28 21.42 o -3 -6 1 442.40 398.91 33.71 o -2 -6 1 280.94 262.41 28.01 o -1 -6 1 242.83 193.23 26.64 o 0 -6 1 791.50 780.16 27.61 o 1 -6 1 1170.10 1261.26 35.36 o 2 -6 1 3112.99 2957.49 57.12 o 3 -6 1 2373.94 2269.01 51.11 o 4 -6 1 3520.15 3587.00 66.82 o 5 -6 1 221.36 225.01 17.06 o 6 -6 1 36.59 31.44 16.64 o 7 -6 1 13.31 16.95 14.76 o 8 -6 1 38.85 58.82 24.67 o 9 -6 1 284.56 260.61 39.70 o -6 -5 1 4.04 27.42 17.48 o -5 -5 1 105.82 90.65 31.21 o -4 -5 1 128.94 210.85 39.84 o -3 -5 1 521.99 477.38 34.73 o -2 -5 1 1431.01 1412.21 58.46 o -1 -5 1 1601.94 1798.04 42.34 o 0 -5 1 433.89 432.21 19.39 o 1 -5 1 6.51 25.62 6.44 o 2 -5 1 59.40 73.80 9.64 o 3 -5 1 3442.15 3621.98 61.40 o 4 -5 1 5759.83 5988.54 82.35 o 5 -5 1 6.99 25.09 6.94 o 6 -5 1 159.01 166.52 30.60 o 7 -5 1 16.97 11.02 14.90 o 8 -5 1 47.04 69.61 25.12 o 9 -5 1 134.69 143.39 33.52 o -6 -4 1 1.12 -1.81 12.14 o -5 -4 1 104.10 144.31 33.44 o -4 -4 1 13.26 35.16 18.87 o -3 -4 1 413.42 427.94 20.48 o -2 -4 1 3181.16 3404.07 57.82 o -1 -4 1 2726.85 3006.01 52.88 o 0 -4 1 554.03 590.94 20.82 o 1 -4 1 511.89 518.18 18.96 o 2 -4 1 555.56 598.63 21.30 o 3 -4 1 2477.76 2529.20 46.60 o 4 -4 1 7065.55 7902.03 88.78 o 5 -4 1 2513.02 2623.72 46.86 o 6 -4 1 39.48 53.87 20.27 o 7 -4 1 1245.39 1095.98 66.91 o 8 -4 1 20.75 31.68 19.85 o 9 -4 1 40.67 77.39 29.34 o -7 -3 1 88.28 143.34 35.53 o -6 -3 1 221.33 200.71 39.03 o -5 -3 1 1.13 80.68 36.28 o -4 -3 1 518.12 557.17 20.06 o -3 -3 1 3260.14 3559.00 58.01 o -2 -3 1 5096.14 5499.18 70.05 o -1 -3 1 5.02 23.49 4.85 o 0 -3 1 1938.91 2107.87 48.78 o 3 -3 1 567.34 509.48 17.58 o 4 -3 1 747.38 811.87 22.28 o 5 -3 1 873.55 796.32 33.98 o 6 -3 1 29.45 41.23 13.17 o 7 -3 1 366.33 297.74 26.30 o 8 -3 1 28.57 37.61 15.69 o 9 -3 1 1.13 32.78 15.45 o -7 -2 1 59.30 84.55 27.18 o -6 -2 1 201.30 207.02 20.26 o -5 -2 1 641.11 567.27 43.89 o -4 -2 1 172.58 232.08 12.03 o -3 -2 1 1761.36 2013.36 34.10 o -1 -2 1 151.00 2.73 3.04 o 0 -2 1 199.84 204.55 13.72 o 1 -2 1 5868.98 7239.81 96.41 o 3 -2 1 147.96 173.76 19.20 o 4 -2 1 16.98 20.14 7.27 o 5 -2 1 4232.35 4327.92 79.68 o 6 -2 1 405.89 403.40 26.96 o 7 -2 1 65.98 92.49 19.32 o 8 -2 1 100.09 136.11 25.78 o 9 -2 1 41.00 70.72 21.25 o -8 -1 1 139.04 174.55 27.51 o -7 -1 1 128.04 159.35 42.87 o -6 -1 1 40.82 67.91 15.84 o -5 -1 1 216.31 192.12 17.02 o -4 -1 1 1267.28 1286.23 25.13 o -3 -1 1 492.49 450.85 19.78 o -1 -1 1 2594.12 0.04 3.32 o 0 -1 1 19.55 16.20 4.33 o 1 -1 1 471.15 546.87 19.11 o 4 -1 1 1995.94 2064.43 47.41 o 5 -1 1 19.38 45.67 11.11 o 6 -1 1 11.81 37.18 11.15 o 7 -1 1 1.14 19.26 11.58 o 8 -1 1 34.26 56.30 20.10 o 9 -1 1 2.86 32.40 27.38 o -8 0 1 44.31 80.87 19.90 o -7 0 1 0.40 12.65 10.06 o -6 0 1 69.24 97.78 17.87 o -5 0 1 1197.43 1246.67 40.46 o -4 0 1 3250.73 3684.52 144.98 o -3 0 1 184.11 258.70 19.45 o -1 0 1 16.62 0.35 0.81 o 3 0 1 134.29 132.78 15.63 o 4 0 1 4516.22 4571.67 73.23 o 5 0 1 933.67 930.39 35.53 o 6 0 1 219.44 236.78 20.86 o 7 0 1 5.77 25.98 12.30 o 8 0 1 174.99 178.95 36.32 o -9 1 1 6.09 35.62 27.92 o -8 1 1 164.96 176.28 23.06 o -7 1 1 35.82 59.81 15.44 o -6 1 1 0.33 13.67 8.51 o -5 1 1 1675.84 1669.60 45.97 o -4 1 1 190.97 201.51 14.71 o -3 1 1 313.72 348.52 21.86 o 0 1 1 657.90 759.01 19.26 o 3 1 1 257.33 307.30 22.29 o 4 1 1 990.75 914.42 54.19 o 5 1 1 504.75 558.44 28.14 o 6 1 1 618.58 611.65 52.63 o 7 1 1 33.15 53.69 15.23 o 8 1 1 124.34 111.85 33.23 o -9 2 1 12.48 37.31 16.65 o -8 2 1 11.31 37.03 15.48 o -7 2 1 362.89 296.27 25.61 o -6 2 1 166.26 218.60 19.60 o -5 2 1 190.74 173.35 28.02 o -4 2 1 161.79 187.17 8.60 o -3 2 1 706.84 706.54 17.89 o -1 2 1 16002.83 25683.36 246.58 o 0 2 1 1041.66 1119.51 18.17 o 2 2 1 1198.62 1132.37 24.49 o 3 2 1 13.20 9.94 4.04 o 4 2 1 51.49 61.54 11.04 o 5 2 1 529.29 445.35 26.19 o 6 2 1 898.69 837.55 72.10 o 7 2 1 21.85 17.41 15.94 o -9 3 1 0.51 17.18 17.23 o -8 3 1 34.18 29.07 15.76 o -7 3 1 1096.49 933.74 43.01 o -6 3 1 33.43 63.83 13.99 o -5 3 1 865.78 907.42 22.66 o -4 3 1 1421.83 1515.66 31.24 o -3 3 1 55.73 70.60 13.62 o 0 3 1 487.67 467.88 13.03 o 1 3 1 5.42 24.91 6.30 o 2 3 1 1898.97 2123.98 47.17 o 3 3 1 4.39 9.85 6.31 o 4 3 1 64.44 69.25 12.13 o 5 3 1 50.88 87.76 27.60 o 6 3 1 66.51 69.34 25.58 o 7 3 1 16.71 39.14 23.51 o -9 4 1 31.67 49.86 25.92 o -8 4 1 231.51 222.23 33.23 o -7 4 1 228.70 210.56 31.31 o -6 4 1 309.45 289.29 33.48 o -5 4 1 487.79 568.77 21.50 o -4 4 1 2093.74 2248.50 44.39 o -3 4 1 3692.75 4397.04 63.26 o -2 4 1 283.00 310.49 14.86 o -1 4 1 632.59 665.45 19.38 o 0 4 1 424.16 447.86 14.74 o 1 4 1 2388.13 2516.35 43.15 o 2 4 1 1201.40 1139.37 29.55 o 3 4 1 22.75 51.98 13.29 o 4 4 1 1790.44 1579.79 82.76 o 5 4 1 445.91 386.49 44.07 o 6 4 1 11.97 14.34 16.08 o -9 5 1 84.56 102.54 31.20 o -8 5 1 32.04 42.91 23.06 o -7 5 1 234.57 230.00 32.78 o -6 5 1 55.81 35.14 16.96 o -5 5 1 136.21 143.83 12.86 o -4 5 1 1186.60 1171.61 34.70 o -3 5 1 1152.73 1115.38 33.06 o -2 5 1 1175.20 1013.40 29.37 o -1 5 1 1409.67 1514.51 32.92 o 0 5 1 527.99 483.51 16.99 o 1 5 1 1562.55 1552.06 60.98 o 2 5 1 1240.48 1256.85 55.49 o 3 5 1 1908.79 1583.20 63.85 o 4 5 1 4.96 21.91 16.92 o 5 5 1 19.49 30.80 20.02 o -9 6 1 23.43 54.77 24.14 o -8 6 1 45.73 38.87 22.61 o -7 6 1 45.22 74.11 24.35 o -6 6 1 8.32 20.09 13.74 o -5 6 1 382.20 401.89 22.37 o -4 6 1 934.17 987.34 34.42 o -3 6 1 2241.57 2333.53 50.86 o -2 6 1 1911.86 2035.77 44.81 o -1 6 1 312.63 285.34 28.87 o 0 6 1 16.96 8.65 10.43 o 1 6 1 311.31 301.37 30.61 o 2 6 1 61.98 70.46 20.55 o 3 6 1 1925.01 1886.59 76.50 o 4 6 1 40.50 79.79 31.02 o 5 6 1 0.27 4.81 16.50 o -9 7 1 79.54 77.06 29.31 o -8 7 1 56.60 72.37 25.58 o -7 7 1 1.06 11.20 12.59 o -6 7 1 1.77 18.79 7.35 o -5 7 1 362.31 397.42 23.38 o -4 7 1 743.64 714.21 30.63 o -3 7 1 1357.98 1306.89 39.44 o -2 7 1 995.02 953.40 53.57 o -1 7 1 1.25 2.55 9.70 o 0 7 1 556.66 584.65 44.77 o 1 7 1 257.20 212.28 28.45 o 2 7 1 603.04 625.19 47.34 o 3 7 1 619.61 636.37 45.62 o 4 7 1 13.69 30.63 21.94 o -9 8 1 136.09 198.61 40.50 o -8 8 1 143.77 211.97 40.47 o -7 8 1 2.93 18.03 15.45 o -6 8 1 104.22 137.65 17.80 o -5 8 1 385.90 378.74 23.80 o -4 8 1 1623.31 1536.74 70.44 o -3 8 1 598.35 554.59 44.00 o -2 8 1 11.20 58.32 20.02 o -1 8 1 57.19 62.46 22.44 o 0 8 1 453.65 497.60 44.49 o 1 8 1 286.22 290.75 35.30 o 2 8 1 46.88 62.25 22.19 o -8 9 1 6.58 24.80 17.30 o -7 9 1 59.37 70.91 22.61 o -6 9 1 131.16 152.05 17.64 o -5 9 1 5.65 44.34 16.40 o -4 9 1 105.32 166.76 28.97 o -3 9 1 253.01 253.66 32.64 o -2 9 1 4.78 24.80 17.89 o -1 9 1 106.22 185.15 34.91 o 0 9 1 108.91 109.61 29.43 o 1 9 1 47.11 69.40 24.11 o -6 10 1 218.56 210.89 27.49 o -5 10 1 396.12 369.22 37.04 o -4 10 1 9.87 39.66 17.09 o -3 10 1 156.57 185.63 34.15 o -2 10 1 17.35 19.01 16.57 o -1 10 1 9.34 36.59 18.66 o 0 10 1 209.04 256.96 35.24 o -5 11 1 70.21 87.91 26.24 o -4 11 1 6.06 31.15 14.02 o -3 11 1 1.65 33.59 17.75 o 3 -11 2 2.32 26.47 18.45 o 4 -11 2 134.75 146.98 32.68 o 5 -11 2 15.56 68.58 20.16 o 0 -10 2 155.83 211.03 38.09 o 1 -10 2 46.71 53.35 19.29 o 2 -10 2 687.49 617.27 52.82 o 3 -10 2 138.59 140.56 30.10 o 4 -10 2 229.08 229.71 31.41 o 5 -10 2 85.40 133.60 28.06 o 6 -10 2 8.12 31.60 15.73 o 7 -10 2 505.81 439.36 45.36 o -1 -9 2 1.68 25.29 16.71 o 0 -9 2 93.40 139.33 31.10 o 1 -9 2 158.31 216.51 35.58 o 2 -9 2 1059.03 892.27 59.01 o 3 -9 2 932.25 899.83 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