#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/71/2227122.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_2227122_Fobs loop_ _publ_author_name 'Eshtiagh-Hosseini, Hossein' 'Aghabozorg, Hossein' 'Mirzaei, Masoud' _publ_section_title ; catena-Poly[diacridinium [zinc(II)-di-\m-pyrazine-2,3-dicarboxylato-\k^3^N^1^,O^2^:O^3^;O^3^:N^1^,O^2^]] ; _journal_coeditor_code XU2784 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m882 _journal_volume 66 _journal_year 2010 _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 111.013 _cell_angle_gamma 90.000 _cell_length_a 13.2256 _cell_length_b 6.8141 _cell_length_c 17.9889 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.8348 _[local]_cod_data_source_file xu2784Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.75 _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 1 0 0 1929.75 2034.12 49.87 o 2 0 0 13084.58 14391.54 197.69 o 3 0 0 3034.54 3478.35 49.14 o 4 0 0 1671.08 1736.67 33.96 o 5 0 0 222.45 127.84 4.49 o 6 0 0 2458.49 2614.50 46.15 o 7 0 0 5938.20 6839.91 96.78 o 8 0 0 2071.04 2264.68 35.34 o 9 0 0 657.63 712.32 14.26 o 10 0 0 3114.68 3391.68 184.75 o 11 0 0 3343.67 3683.60 105.55 o 12 0 0 428.91 448.91 21.76 o 13 0 0 306.34 316.57 21.25 o 14 0 0 174.50 191.36 18.51 o 1 1 0 534.77 527.06 6.05 o 2 1 0 1238.01 1306.92 13.79 o 3 1 0 2120.68 2336.35 23.94 o 4 1 0 446.04 363.57 5.26 o 5 1 0 62.41 74.71 2.76 o 6 1 0 461.56 538.30 7.61 o 7 1 0 1279.63 1472.37 17.10 o 8 1 0 1456.78 1474.95 17.52 o 9 1 0 976.96 1024.61 18.10 o 10 1 0 3.66 5.12 4.78 o 11 1 0 13.74 17.71 5.89 o 12 1 0 218.51 180.43 12.95 o 13 1 0 220.88 214.83 13.02 o 14 1 0 2.44 0.00 7.07 o 0 2 0 6605.10 7244.92 100.33 o 1 2 0 16593.39 17545.10 169.26 o 2 2 0 1088.34 1377.78 15.16 o 3 2 0 1590.01 1493.54 16.52 o 4 2 0 653.13 579.09 7.91 o 5 2 0 1034.00 943.23 11.73 o 6 2 0 690.55 589.21 8.55 o 7 2 0 38.43 20.79 2.49 o 8 2 0 387.69 350.18 6.70 o 9 2 0 869.50 897.43 13.86 o 10 2 0 34.21 21.15 4.89 o 11 2 0 979.64 1048.06 24.16 o 12 2 0 644.09 667.34 19.04 o 13 2 0 166.93 184.14 13.40 o 14 2 0 80.34 72.42 10.08 o 1 3 0 1128.69 1171.46 13.73 o 2 3 0 793.79 802.88 10.29 o 3 3 0 239.34 241.96 4.84 o 4 3 0 1369.36 1447.47 17.03 o 5 3 0 303.91 286.29 5.73 o 6 3 0 48.61 55.73 3.35 o 7 3 0 143.08 133.78 4.84 o 8 3 0 25.69 17.90 3.10 o 9 3 0 7.57 6.59 3.68 o 10 3 0 38.75 42.77 5.30 o 11 3 0 489.11 484.24 17.98 o 12 3 0 473.94 400.61 16.60 o 13 3 0 79.41 78.84 9.78 o 0 4 0 35.44 15.83 3.22 o 1 4 0 1481.25 1315.50 15.99 o 2 4 0 6686.00 7330.06 73.73 o 3 4 0 187.48 163.73 4.73 o 4 4 0 2174.84 2289.62 25.90 o 5 4 0 4139.62 4451.28 44.53 o 6 4 0 1662.18 1776.87 21.55 o 7 4 0 271.99 239.93 6.48 o 8 4 0 313.18 293.46 7.19 o 9 4 0 600.22 616.82 11.77 o 10 4 0 1112.49 1202.77 21.13 o 11 4 0 4.54 0.00 6.16 o 12 4 0 975.43 1071.66 26.28 o 1 5 0 180.33 158.25 6.16 o 2 5 0 122.41 93.32 4.44 o 3 5 0 2906.38 3189.12 35.27 o 4 5 0 3.87 5.87 2.97 o 5 5 0 602.98 619.61 10.48 o 6 5 0 71.84 59.92 4.52 o 7 5 0 492.46 450.14 9.17 o 8 5 0 703.66 699.30 12.16 o 9 5 0 0.47 1.13 4.82 o 10 5 0 138.19 124.62 9.02 o 11 5 0 19.40 0.00 9.97 o 0 6 0 1993.82 2076.78 35.72 o 1 6 0 511.60 483.46 9.33 o 2 6 0 16.82 7.56 3.61 o 3 6 0 8.86 1.69 3.86 o 4 6 0 175.75 149.38 8.11 o 5 6 0 5.91 0.00 3.90 o 6 6 0 293.93 291.45 9.99 o 7 6 0 456.92 425.42 11.46 o 8 6 0 95.13 96.84 7.66 o 9 6 0 72.23 50.57 9.47 o 10 6 0 317.62 359.54 28.68 o 1 7 0 59.95 43.48 6.33 o 2 7 0 10.93 7.12 5.05 o 3 7 0 135.51 116.32 9.27 o 4 7 0 314.60 328.13 12.99 o 5 7 0 51.27 45.18 9.18 o 6 7 0 14.82 7.89 6.95 o 7 7 0 64.66 52.29 8.23 o 0 8 0 163.03 135.72 16.68 o 1 8 0 182.22 207.74 14.71 o 2 8 0 393.13 432.51 15.48 o -14 1 1 108.59 111.85 13.13 o -13 1 1 748.41 769.79 21.21 o -12 1 1 632.71 601.33 17.72 o -11 1 1 385.25 370.28 13.03 o -10 1 1 567.83 562.79 11.44 o -9 1 1 3398.83 3572.86 54.27 o -8 1 1 1740.45 1760.01 27.05 o -7 1 1 2402.06 2635.13 32.14 o -6 1 1 2671.96 3200.20 36.03 o -5 1 1 766.87 789.72 10.66 o -4 1 1 217.36 118.95 3.84 o -3 1 1 1993.76 1926.18 22.34 o -2 1 1 82.25 52.36 2.53 o -1 1 1 1205.37 1199.74 12.50 o 0 1 1 19.78 18.08 1.48 o 1 1 1 348.55 350.92 5.15 o 2 1 1 9674.91 10801.49 112.13 o 3 1 1 12700.12 14102.67 136.40 o 4 1 1 8617.98 9386.58 91.50 o 5 1 1 1041.19 981.16 11.68 o 6 1 1 2446.37 2743.79 30.63 o 7 1 1 969.83 904.11 11.60 o 8 1 1 1369.70 1257.88 16.85 o 9 1 1 11.94 8.01 3.10 o 10 1 1 210.20 233.39 11.30 o 11 1 1 557.13 577.96 16.83 o 12 1 1 271.57 270.24 16.86 o 13 1 1 448.97 426.06 15.92 o 14 1 1 624.29 643.44 20.53 o -14 2 1 20.96 27.97 8.26 o -13 2 1 27.38 18.40 8.30 o -12 2 1 1214.79 1268.86 28.78 o -11 2 1 626.75 615.80 18.07 o -10 2 1 312.39 312.63 8.62 o -9 2 1 45.11 34.31 3.84 o -8 2 1 37.89 18.24 2.75 o -7 2 1 8.64 1.24 2.11 o -6 2 1 571.60 607.10 9.37 o -5 2 1 2015.83 2238.66 38.08 o -4 2 1 17.38 5.50 1.65 o -3 2 1 1591.41 1745.39 18.92 o -2 2 1 3506.77 3875.82 44.87 o -1 2 1 560.63 498.64 8.84 o 0 2 1 20075.38 21247.53 204.82 o 1 2 1 21866.68 24500.65 235.94 o 2 2 1 466.30 404.95 5.79 o 3 2 1 58.97 57.96 2.50 o 4 2 1 953.29 1019.03 12.21 o 5 2 1 1.93 2.79 1.76 o 6 2 1 199.09 191.85 4.51 o 7 2 1 49.66 28.55 2.76 o 8 2 1 460.06 457.62 7.87 o 9 2 1 846.30 863.07 15.12 o 10 2 1 0.04 0.00 4.98 o 11 2 1 110.19 78.54 8.51 o 12 2 1 3.77 1.05 6.45 o 13 2 1 14.54 3.45 7.13 o 14 2 1 98.05 84.30 10.44 o -14 3 1 367.99 355.63 17.19 o -13 3 1 188.67 203.78 13.13 o -12 3 1 15.86 19.20 7.16 o -11 3 1 1758.54 1881.40 38.43 o -10 3 1 56.11 44.85 4.71 o -9 3 1 41.31 34.32 4.13 o -8 3 1 1560.79 1638.41 20.06 o -7 3 1 1181.10 1211.03 15.53 o -6 3 1 144.15 111.66 4.35 o -5 3 1 2656.18 2794.96 30.40 o -4 3 1 3908.17 4123.53 42.70 o -3 3 1 815.75 661.87 9.14 o -2 3 1 1186.23 1064.99 12.98 o -1 3 1 327.39 226.25 4.40 o 0 3 1 241.14 162.93 3.68 o 1 3 1 40.20 58.45 2.61 o 2 3 1 3201.37 3121.31 32.63 o 3 3 1 6615.98 6976.48 69.57 o 4 3 1 739.77 616.82 8.92 o 5 3 1 2943.74 3285.43 34.94 o 6 3 1 83.48 46.96 3.57 o 7 3 1 656.77 609.19 9.67 o 8 3 1 435.42 440.40 8.61 o 9 3 1 1839.39 1965.89 28.21 o 10 3 1 271.38 268.76 10.23 o 11 3 1 239.54 246.93 12.76 o 12 3 1 17.81 8.58 6.16 o 13 3 1 119.08 122.51 12.90 o -13 4 1 3.35 0.00 10.71 o -12 4 1 2596.36 2786.56 50.99 o -11 4 1 90.34 67.51 8.35 o -10 4 1 69.75 53.30 5.34 o -9 4 1 76.32 57.01 5.01 o -8 4 1 46.68 29.58 3.65 o -7 4 1 5.39 2.37 3.03 o -6 4 1 12.79 2.93 2.73 o -5 4 1 0.16 0.16 2.37 o -4 4 1 591.53 580.92 9.20 o -3 4 1 665.57 704.84 10.65 o -2 4 1 21.82 23.26 2.66 o -1 4 1 338.71 323.60 6.08 o 0 4 1 290.79 275.35 6.36 o 1 4 1 1476.43 1574.87 18.49 o 2 4 1 2007.15 2248.97 25.15 o 3 4 1 154.41 173.00 4.94 o 4 4 1 231.45 194.01 5.58 o 5 4 1 1276.19 1390.73 16.52 o 6 4 1 867.47 930.89 13.24 o 7 4 1 636.40 602.55 11.76 o 8 4 1 0.08 0.00 3.29 o 9 4 1 254.90 233.55 8.99 o 10 4 1 240.93 248.50 10.70 o 11 4 1 17.27 2.15 7.72 o 12 4 1 188.65 161.58 13.92 o -11 5 1 407.50 424.76 24.85 o -10 5 1 569.24 587.15 13.91 o -9 5 1 614.86 670.15 13.18 o -8 5 1 1063.70 1216.15 17.37 o -7 5 1 444.67 442.58 9.00 o -6 5 1 1318.14 1392.77 18.57 o -5 5 1 5.52 6.21 3.10 o -4 5 1 2341.71 2418.66 30.16 o -3 5 1 2288.49 2325.18 26.95 o -2 5 1 2202.90 2202.08 27.68 o -1 5 1 534.64 508.73 9.52 o 0 5 1 751.34 783.80 11.53 o 1 5 1 3876.23 4028.13 43.04 o 2 5 1 1485.89 1444.76 21.70 o 3 5 1 902.35 786.92 11.86 o 4 5 1 1662.26 1756.39 21.65 o 5 5 1 89.56 70.23 4.81 o 6 5 1 127.71 131.46 5.71 o 7 5 1 241.43 264.12 7.54 o 8 5 1 324.06 325.80 8.35 o 9 5 1 443.14 431.11 14.32 o 10 5 1 409.90 429.30 17.78 o 11 5 1 2.90 0.00 14.62 o -10 6 1 31.25 20.24 7.71 o -9 6 1 33.80 43.26 7.25 o -8 6 1 27.18 27.50 6.18 o -7 6 1 1.78 0.00 4.64 o -6 6 1 178.20 155.89 9.98 o -5 6 1 8.18 3.58 3.71 o -4 6 1 191.13 178.31 7.71 o -3 6 1 417.33 373.65 8.27 o -2 6 1 0.32 0.00 3.26 o -1 6 1 66.80 45.82 4.43 o 0 6 1 104.54 98.70 5.76 o 1 6 1 569.39 568.05 11.27 o 2 6 1 927.63 906.09 15.13 o 3 6 1 1.05 0.00 3.94 o 4 6 1 25.27 15.45 4.21 o 5 6 1 30.22 27.79 5.31 o 6 6 1 49.28 36.15 5.74 o 7 6 1 185.01 203.05 9.46 o 8 6 1 36.85 45.34 6.91 o 9 6 1 10.49 0.00 7.24 o -7 7 1 748.03 761.41 18.67 o -6 7 1 94.53 102.52 9.27 o -5 7 1 894.70 957.19 20.81 o -4 7 1 67.98 41.09 5.98 o -3 7 1 646.10 639.26 14.78 o -2 7 1 246.70 255.54 9.90 o -1 7 1 74.29 72.11 6.76 o 0 7 1 223.35 243.95 10.09 o 1 7 1 406.96 405.93 11.66 o 2 7 1 24.79 21.64 6.22 o 3 7 1 38.91 27.84 6.98 o 4 7 1 547.08 534.79 18.06 o 5 7 1 424.51 438.65 13.55 o 6 7 1 259.97 277.21 11.42 o 7 7 1 83.06 77.05 8.19 o -3 8 1 47.19 41.05 8.37 o -2 8 1 58.64 37.76 8.27 o -1 8 1 54.30 41.05 7.88 o 0 8 1 4.46 0.88 7.14 o 1 8 1 104.21 82.92 9.00 o 2 8 1 1.72 0.00 7.39 o -15 0 2 138.08 117.24 20.45 o -14 0 2 34.60 42.09 11.27 o -13 0 2 110.98 115.76 14.19 o -12 0 2 1701.88 1869.78 52.87 o -11 0 2 432.52 416.54 19.55 o -10 0 2 7911.90 9088.70 185.88 o -9 0 2 21.00 14.07 4.55 o -8 0 2 2258.62 2317.81 43.49 o -7 0 2 3573.11 3691.87 87.78 o -6 0 2 1982.75 1922.81 42.70 o -5 0 2 1043.47 1031.61 20.73 o -4 0 2 547.61 525.96 12.73 o -3 0 2 106.78 193.33 7.05 o -2 0 2 44836.36 51422.44 859.41 o -1 0 2 5558.12 6055.20 87.56 o 0 0 2 21382.58 21495.21 341.21 o 1 0 2 2848.40 2676.81 37.81 o 2 0 2 1197.21 1525.15 32.20 o 3 0 2 3196.26 3887.63 64.36 o 4 0 2 838.09 1012.93 30.79 o 5 0 2 1474.13 1559.28 29.28 o 6 0 2 3931.67 4355.33 74.30 o 7 0 2 751.97 724.99 17.59 o 8 0 2 190.84 173.64 9.30 o 9 0 2 1505.64 1541.10 41.30 o 10 0 2 1228.66 1211.14 36.54 o 11 0 2 258.97 296.23 25.34 o 12 0 2 8.94 3.61 9.53 o 13 0 2 117.82 123.29 15.16 o 14 0 2 76.79 89.63 20.24 o -15 1 2 28.43 2.38 9.97 o -14 1 2 11.28 12.38 7.34 o -13 1 2 2.16 0.00 6.02 o -12 1 2 140.97 111.57 9.49 o -11 1 2 2099.48 2223.61 35.41 o -10 1 2 1058.98 1195.09 21.18 o -9 1 2 118.59 120.56 12.12 o -8 1 2 1191.93 1325.28 17.53 o -7 1 2 177.04 192.43 4.88 o -6 1 2 362.40 374.26 8.76 o -5 1 2 525.37 588.45 8.60 o -4 1 2 155.35 182.09 3.84 o -3 1 2 1201.12 1262.36 13.75 o -2 1 2 83.44 66.29 2.02 o -1 1 2 4007.49 3763.79 35.31 o 0 1 2 1319.84 1415.21 15.92 o 1 1 2 1403.96 1439.08 15.02 o 2 1 2 14633.89 16398.36 173.22 o 3 1 2 10048.48 10902.56 125.74 o 4 1 2 6984.17 8011.85 78.73 o 5 1 2 316.91 341.22 6.12 o 6 1 2 2886.09 3442.63 38.63 o 7 1 2 1981.67 2183.82 28.87 o 8 1 2 147.28 136.90 5.97 o 9 1 2 41.41 37.68 4.32 o 10 1 2 38.67 32.28 6.19 o 11 1 2 110.00 92.85 11.81 o 12 1 2 110.74 102.38 10.35 o 13 1 2 79.94 55.27 8.80 o 14 1 2 0.10 0.00 7.90 o -14 2 2 166.79 158.36 12.26 o -13 2 2 907.94 908.51 23.48 o -12 2 2 33.68 17.37 6.64 o -11 2 2 3006.90 3304.06 49.30 o -10 2 2 78.96 59.63 5.08 o -9 2 2 1023.43 994.89 14.88 o -8 2 2 145.14 164.50 5.79 o -7 2 2 260.89 196.76 4.89 o -6 2 2 2996.84 3084.04 32.66 o -5 2 2 3398.07 3501.26 36.34 o -4 2 2 7627.75 8123.25 80.17 o -3 2 2 4205.96 4457.25 44.87 o -2 2 2 20.58 3.71 1.27 o -1 2 2 5959.81 6093.70 64.46 o 0 2 2 3520.22 4110.13 44.31 o 1 2 2 4678.03 4446.83 44.40 o 2 2 2 32.24 11.83 1.54 o 3 2 2 11.43 11.99 1.77 o 4 2 2 341.20 305.18 5.26 o 5 2 2 4172.20 4587.85 46.79 o 6 2 2 2981.75 3062.08 32.60 o 7 2 2 2284.83 2375.83 26.38 o 8 2 2 1251.30 1281.26 17.65 o 9 2 2 165.20 171.13 12.84 o 10 2 2 367.67 355.02 12.77 o 11 2 2 349.44 341.32 15.29 o 12 2 2 183.95 193.15 12.29 o 13 2 2 79.96 91.40 10.27 o -14 3 2 15.62 12.33 8.35 o -13 3 2 209.06 169.76 12.07 o -12 3 2 54.74 34.59 7.17 o -11 3 2 89.01 76.25 7.24 o -10 3 2 82.31 73.19 5.30 o -9 3 2 1571.18 1642.48 22.33 o -8 3 2 100.54 93.36 4.62 o -7 3 2 12.11 13.54 2.84 o -6 3 2 44.33 42.26 3.13 o -5 3 2 384.20 365.51 6.58 o -4 3 2 62.12 48.12 2.88 o -3 3 2 233.15 204.00 4.42 o -2 3 2 901.53 968.94 13.00 o -1 3 2 378.51 375.85 5.97 o 0 3 2 195.51 202.83 4.05 o 1 3 2 1861.56 1826.73 20.12 o 2 3 2 2.85 0.11 1.63 o 3 3 2 234.42 237.57 4.82 o 4 3 2 1663.26 1941.05 21.85 o 5 3 2 70.90 59.19 3.35 o 6 3 2 160.38 154.92 5.64 o 7 3 2 17.28 13.77 2.89 o 8 3 2 464.54 465.90 10.26 o 9 3 2 683.80 675.31 13.39 o 10 3 2 40.05 26.65 5.62 o 11 3 2 3.07 0.00 5.88 o 12 3 2 85.14 64.07 8.70 o 13 3 2 44.40 23.53 9.30 o -13 4 2 98.30 64.43 10.21 o -12 4 2 1154.30 1259.96 28.77 o -11 4 2 674.04 695.37 16.79 o -10 4 2 316.96 325.88 8.98 o -9 4 2 321.62 307.88 8.42 o -8 4 2 299.57 278.03 7.00 o -7 4 2 664.94 717.22 11.34 o -6 4 2 1223.92 1209.93 15.96 o -5 4 2 4566.79 4926.62 51.45 o -4 4 2 2969.10 3149.04 34.17 o -3 4 2 2349.46 2377.98 26.54 o -2 4 2 507.79 440.61 7.83 o -1 4 2 110.98 67.07 4.16 o 0 4 2 6725.28 6933.93 75.22 o 1 4 2 388.71 487.34 7.76 o 2 4 2 4728.65 5320.09 54.60 o 3 4 2 550.25 494.92 8.12 o 4 4 2 3514.04 3718.13 42.46 o 5 4 2 1227.14 1186.13 15.46 o 6 4 2 1062.87 1048.84 14.46 o 7 4 2 1255.10 1284.89 17.09 o 8 4 2 530.37 520.74 13.33 o 9 4 2 125.58 115.13 7.03 o 10 4 2 344.11 333.27 13.21 o 11 4 2 125.67 150.86 12.84 o 12 4 2 160.53 152.77 13.84 o -12 5 2 8.75 5.24 7.93 o -11 5 2 75.33 65.00 7.97 o -10 5 2 6.16 3.45 4.96 o -9 5 2 3.10 0.00 4.26 o -8 5 2 95.13 93.47 5.91 o -7 5 2 72.05 48.73 4.98 o -6 5 2 396.04 367.87 8.53 o -5 5 2 107.08 108.91 8.02 o -4 5 2 940.45 965.10 13.85 o -3 5 2 125.21 112.17 5.34 o -2 5 2 11.73 3.13 2.66 o -1 5 2 14.92 3.09 2.70 o 0 5 2 259.94 222.64 5.90 o 1 5 2 0.54 0.00 2.53 o 2 5 2 21.43 13.45 2.86 o 3 5 2 91.56 89.69 4.43 o 4 5 2 60.69 59.17 4.23 o 5 5 2 93.06 80.15 4.64 o 6 5 2 590.50 566.46 13.13 o 7 5 2 1291.22 1383.79 21.95 o 8 5 2 150.67 158.78 11.67 o 9 5 2 28.21 13.55 6.99 o 10 5 2 334.34 346.20 17.95 o 11 5 2 1.55 0.00 12.91 o -10 6 2 169.05 206.76 12.53 o -9 6 2 371.66 416.40 13.10 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