#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213334.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_2213334_Fobs loop_ _publ_author_name 'Che, Guang-Bo' 'Wang, Jian' 'Li, Xiu-Ying' 'Lu, Lu' _publ_section_title ; catena-Poly[[(10,11,12,13-tetrahydro-4,5,9,14-tetraazabenzo[b]triphenylene)cadmium(II)]-di-\m-chlorido]: a stair-like one-dimensional polymer ; _journal_coeditor_code HB2344 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1256 _journal_page_last m1258 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.707 _cell_angle_beta 94.123 _cell_angle_gamma 97.047 _cell_length_a 6.8116 _cell_length_b 10.0669 _cell_length_c 12.8482 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8087 _[local]_cod_data_source_file hb2344Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ss in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.35 _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 3659.61 3739.40 57.76 o 2 0 0 1342.15 1429.74 14.69 o 3 0 0 391.49 400.62 6.38 o 4 0 0 2362.73 2435.26 25.80 o 5 0 0 65.17 65.61 4.05 o 6 0 0 3047.59 2959.43 47.95 o 7 0 0 736.19 715.64 25.62 o 8 0 0 56.84 56.15 9.53 o -8 1 0 71.49 64.24 8.94 o -7 1 0 305.68 338.86 17.13 o -6 1 0 1865.49 1909.46 36.93 o -5 1 0 8.60 9.36 1.57 o -4 1 0 6661.23 6845.64 63.57 o -3 1 0 108.07 121.45 3.63 o -2 1 0 1912.96 1721.08 22.45 o -1 1 0 2.58 1.29 1.56 o 1 1 0 1055.58 1056.20 15.14 o 2 1 0 11096.65 11111.64 97.48 o 3 1 0 514.22 494.90 7.41 o 4 1 0 946.17 944.24 13.09 o 5 1 0 317.77 306.62 8.72 o 6 1 0 2142.06 2135.75 91.66 o 7 1 0 152.32 160.24 12.21 o 8 1 0 162.51 152.70 13.30 o -8 2 0 428.69 420.97 20.65 o -7 2 0 143.67 140.64 11.02 o -6 2 0 598.13 598.69 17.00 o -5 2 0 49.57 52.13 2.87 o -4 2 0 6994.52 6993.56 56.38 o -3 2 0 1112.22 1319.40 12.71 o -2 2 0 762.85 722.95 7.71 o -1 2 0 41.18 40.40 4.41 o 0 2 0 2466.28 2456.23 33.14 o 1 2 0 5371.23 5510.48 49.36 o 2 2 0 11813.62 12021.03 124.93 o 3 2 0 165.98 173.44 6.66 o 4 2 0 521.47 504.77 10.73 o 5 2 0 969.63 1031.52 19.09 o 6 2 0 366.97 371.27 11.07 o 7 2 0 12.82 10.08 4.72 o -8 3 0 1094.18 1150.14 25.78 o -7 3 0 21.10 20.15 5.34 o -6 3 0 410.81 399.39 11.72 o -5 3 0 17.29 18.60 2.79 o -4 3 0 4259.72 4414.57 41.37 o -3 3 0 1.39 -0.55 0.55 o -2 3 0 9042.35 9634.08 73.76 o -1 3 0 1778.96 1766.35 17.84 o 0 3 0 1080.68 1081.39 11.92 o 1 3 0 1357.89 1383.64 12.79 o 2 3 0 4195.61 4080.75 38.85 o 3 3 0 170.56 174.68 4.42 o 4 3 0 1940.48 1938.99 27.78 o 5 3 0 1075.97 1059.35 36.74 o 6 3 0 80.82 75.44 5.49 o 7 3 0 294.22 281.03 10.89 o -8 4 0 897.72 907.31 41.55 o -7 4 0 15.70 16.54 2.98 o -6 4 0 920.95 936.66 16.07 o -5 4 0 21.92 20.78 2.42 o -4 4 0 1484.01 1539.41 16.17 o -3 4 0 70.02 98.08 2.86 o -2 4 0 12747.54 12322.93 109.05 o -1 4 0 308.26 289.94 5.14 o 0 4 0 1625.80 1492.04 16.26 o 1 4 0 2541.18 2529.82 22.16 o 2 4 0 821.31 875.11 74.93 o 3 4 0 305.25 288.33 6.34 o 4 4 0 4371.63 4508.88 55.58 o 5 4 0 903.45 894.75 18.04 o 6 4 0 23.41 23.93 5.04 o 7 4 0 698.11 758.50 30.73 o -8 5 0 438.76 505.37 16.53 o -7 5 0 0.12 0.64 1.83 o -6 5 0 1440.20 1480.87 21.91 o -5 5 0 119.55 122.28 5.08 o -4 5 0 618.30 620.16 10.93 o -3 5 0 552.18 617.97 9.64 o -2 5 0 5093.24 5228.74 49.47 o -1 5 0 32.52 39.46 2.42 o 0 5 0 3253.77 3262.01 32.40 o 1 5 0 956.50 982.15 10.97 o 2 5 0 60.97 69.87 2.98 o 3 5 0 830.27 893.21 16.19 o 4 5 0 1211.68 1251.11 21.57 o 5 5 0 252.80 249.73 13.01 o 6 5 0 151.23 148.32 7.90 o 7 5 0 445.99 460.90 14.95 o -7 6 0 12.15 11.02 2.68 o -6 6 0 804.25 869.97 15.93 o -5 6 0 22.22 18.10 3.26 o -4 6 0 885.88 946.84 18.37 o -3 6 0 898.22 876.40 12.70 o -2 6 0 712.44 702.81 13.11 o -1 6 0 643.60 596.18 9.49 o 0 6 0 4520.83 4307.56 42.20 o 1 6 0 160.01 189.56 5.90 o 2 6 0 320.25 351.53 7.27 o 3 6 0 1111.90 1068.23 18.95 o 4 6 0 56.70 53.09 4.59 o 5 6 0 144.56 141.41 7.39 o 6 6 0 169.82 167.78 8.74 o -7 7 0 53.84 51.51 5.84 o -6 7 0 743.29 772.00 18.90 o -5 7 0 6.50 15.59 3.25 o -4 7 0 1710.48 1679.26 27.74 o -3 7 0 898.80 920.87 17.71 o -2 7 0 155.96 155.02 4.85 o -1 7 0 717.54 702.84 11.25 o 0 7 0 912.70 919.23 11.64 o 1 7 0 87.52 85.81 4.65 o 2 7 0 866.66 834.25 22.46 o 3 7 0 888.01 944.96 37.28 o 4 7 0 5.82 7.34 2.68 o 5 7 0 281.03 339.96 11.70 o 6 7 0 56.54 64.36 6.47 o -7 8 0 100.73 103.78 7.89 o -6 8 0 140.73 140.59 8.18 o -5 8 0 29.21 36.25 4.53 o -4 8 0 1451.58 1496.90 26.53 o -3 8 0 405.34 380.63 13.01 o -2 8 0 156.44 170.15 6.64 o -1 8 0 1314.89 1265.47 17.40 o 0 8 0 266.89 265.08 5.90 o 1 8 0 828.00 847.07 14.95 o 2 8 0 329.13 345.76 17.33 o 3 8 0 273.27 280.03 14.45 o 4 8 0 2.98 -0.05 3.38 o 5 8 0 370.47 377.48 19.26 o -6 9 0 14.38 16.48 5.51 o -5 9 0 172.42 178.41 13.25 o -4 9 0 573.06 557.23 23.08 o -3 9 0 40.51 35.59 6.50 o -2 9 0 278.17 274.32 14.40 o -1 9 0 912.58 915.40 18.38 o 0 9 0 20.08 25.80 3.61 o 1 9 0 313.59 287.05 9.79 o 2 9 0 173.60 170.62 11.32 o 3 9 0 81.91 97.80 9.63 o 4 9 0 17.43 17.82 5.36 o -5 10 0 216.63 216.19 15.39 o -4 10 0 107.61 110.75 11.27 o -3 10 0 95.30 93.23 9.93 o -2 10 0 16.93 32.47 6.55 o -1 10 0 103.43 90.12 4.95 o 0 10 0 120.36 111.47 5.36 o 1 10 0 689.06 702.24 24.32 o 2 10 0 4.00 3.47 2.83 o 3 10 0 42.77 48.50 7.79 o -4 11 0 0.33 0.65 4.67 o -3 11 0 324.40 313.04 18.12 o -2 11 0 144.27 146.39 11.91 o -1 11 0 3.11 2.91 4.54 o 0 11 0 89.71 105.50 7.02 o 1 11 0 384.99 400.51 18.72 o 2 11 0 1.64 1.44 3.57 o -2 12 0 14.56 11.28 5.78 o -1 12 0 74.64 90.62 14.67 o 0 12 0 128.14 141.73 11.52 o 0 -12 1 335.66 319.70 17.08 o 1 -12 1 29.42 20.75 4.64 o 2 -12 1 54.30 62.86 14.42 o -2 -11 1 6.55 5.96 4.07 o -1 -11 1 270.18 240.96 14.35 o 0 -11 1 137.59 144.76 6.92 o 1 -11 1 115.38 97.87 5.56 o 2 -11 1 444.25 427.07 14.48 o 3 -11 1 81.56 95.06 10.57 o 4 -11 1 49.85 44.58 8.69 o -3 -10 1 70.79 50.93 7.94 o -2 -10 1 39.17 43.34 7.00 o -1 -10 1 494.31 527.70 20.50 o 0 -10 1 23.80 21.19 3.00 o 1 -10 1 727.43 730.35 14.11 o 2 -10 1 1052.61 1028.44 31.52 o 3 -10 1 17.04 17.87 5.71 o 4 -10 1 202.10 191.47 14.05 o 5 -10 1 96.81 106.63 11.37 o -4 -9 1 138.24 135.57 11.96 o -3 -9 1 88.69 75.90 8.59 o -2 -9 1 815.29 790.70 25.66 o -1 -9 1 220.40 217.43 8.46 o 0 -9 1 65.85 71.00 4.17 o 1 -9 1 246.02 253.73 8.36 o 2 -9 1 1392.76 1364.11 24.06 o 3 -9 1 76.03 72.68 8.49 o 4 -9 1 950.10 908.75 30.08 o 5 -9 1 40.34 38.67 7.20 o 6 -9 1 85.91 80.32 10.18 o -5 -8 1 222.47 194.60 13.90 o -4 -8 1 10.15 14.94 4.96 o -3 -8 1 263.14 245.33 13.30 o -2 -8 1 2695.03 2761.99 56.39 o -1 -8 1 11.69 9.96 1.96 o 0 -8 1 634.49 655.26 16.44 o 1 -8 1 373.63 364.23 13.60 o 2 -8 1 603.81 628.55 13.99 o 3 -8 1 61.11 69.29 4.87 o 4 -8 1 2275.39 2196.25 34.19 o 5 -8 1 102.23 94.29 6.43 o 6 -8 1 164.78 163.84 8.62 o 7 -8 1 4.94 2.38 3.11 o -6 -7 1 301.93 324.16 17.77 o -5 -7 1 181.68 204.16 9.02 o -4 -7 1 9.41 11.26 2.85 o -3 -7 1 455.60 482.94 11.87 o -2 -7 1 1275.30 1257.97 16.98 o -1 -7 1 8.58 10.90 1.71 o 0 -7 1 3265.03 3160.16 28.94 o 1 -7 1 72.37 68.92 3.26 o 2 -7 1 212.52 216.40 5.91 o 3 -7 1 76.83 82.82 3.69 o 4 -7 1 2474.76 2395.81 35.53 o 5 -7 1 0.20 -1.57 1.57 o 6 -7 1 898.65 920.15 20.67 o 7 -7 1 59.94 48.52 4.86 o -6 -6 1 489.23 505.01 14.91 o -5 -6 1 170.29 160.93 7.66 o -4 -6 1 488.84 497.14 14.30 o -3 -6 1 686.82 642.94 13.45 o -2 -6 1 433.68 455.27 8.40 o -1 -6 1 45.10 40.68 2.55 o 0 -6 1 5682.78 5481.26 45.59 o 1 -6 1 49.15 62.76 2.82 o 2 -6 1 1321.87 1253.21 15.75 o 3 -6 1 18.93 20.39 2.02 o 4 -6 1 1016.75 1068.25 19.52 o 5 -6 1 26.02 19.46 2.54 o 6 -6 1 1953.75 1913.36 26.17 o 7 -6 1 73.60 82.86 5.43 o 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o -4 -3 1 2026.38 2041.77 23.32 o -3 -3 1 9.19 10.87 2.53 o -2 -3 1 8786.40 8531.77 135.61 o -1 -3 1 99.46 120.99 9.32 o 0 -3 1 942.13 935.79 22.98 o 1 -3 1 423.43 430.46 5.93 o 2 -3 1 9097.25 9700.08 74.19 o 3 -3 1 23.58 34.22 2.41 o 4 -3 1 3399.97 3303.96 40.44 o 5 -3 1 962.15 976.45 14.14 o 6 -3 1 23.59 21.75 3.30 o 7 -3 1 293.31 296.56 15.79 o 8 -3 1 580.26 565.03 24.28 o -8 -2 1 213.44 242.50 16.83 o -7 -2 1 308.32 350.72 17.67 o -6 -2 1 739.27 744.19 16.13 o -5 -2 1 72.40 95.50 6.40 o -4 -2 1 467.37 476.38 9.12 o -3 -2 1 1.99 4.76 2.02 o -2 -2 1 12608.91 12431.85 298.90 o -1 -2 1 3941.28 4344.00 39.47 o 0 -2 1 20060.93 19089.25 170.73 o 1 -2 1 369.39 378.65 4.43 o 2 -2 1 2796.24 2808.46 27.15 o 3 -2 1 213.75 243.79 11.37 o 4 -2 1 5524.40 5624.64 45.91 o 5 -2 1 756.40 784.42 12.06 o 6 -2 1 101.36 99.16 12.63 o 7 -2 1 652.20 679.01 24.92 o 8 -2 1 242.56 263.85 16.13 o -8 -1 1 285.75 326.65 19.11 o -7 -1 1 60.64 57.58 8.14 o -6 -1 1 2013.68 2113.60 40.61 o -5 -1 1 3.66 9.46 1.67 o 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788.19 710.79 8.30 o -1 1 1 8.86 4.52 0.75 o 0 1 1 5616.39 5746.07 72.80 o 1 1 1 166.90 174.95 3.83 o 2 1 1 4228.51 4102.72 41.48 o 3 1 1 2785.35 2715.10 27.10 o 4 1 1 7.37 13.88 1.52 o 5 1 1 1715.65 1717.61 26.17 o 6 1 1 853.10 861.52 17.65 o 7 1 1 1.85 1.04 3.43 o 8 1 1 69.03 68.90 9.73 o -8 2 1 359.27 368.64 20.53 o -7 2 1 26.04 22.43 4.03 o -6 2 1 570.48 589.12 14.47 o -5 2 1 134.02 137.26 6.07 o -4 2 1 3927.55 3780.15 49.00 o -3 2 1 1167.83 1387.02 11.69 o -2 2 1 3130.76 3173.54 30.76 o -1 2 1 3620.85 3787.40 34.63 o 0 2 1 2205.96 2173.50 20.78 o 1 2 1 1156.96 1060.62 9.71 o 2 2 1 5332.43 5405.65 49.60 o 3 2 1 571.90 572.41 15.32 o 4 2 1 786.10 783.56 14.60 o 5 2 1 2402.75 2369.53 53.71 o 6 2 1 285.35 255.71 9.24 o 7 2 1 210.47 191.65 8.90 o -8 3 1 810.08 869.39 21.91 o -7 3 1 96.00 86.95 5.30 o -6 3 1 273.42 259.34 7.74 o -5 3 1 782.63 777.70 13.18 o -4 3 1 3062.94 3135.24 49.44 o -3 3 1 41.37 21.66 1.35 o -2 3 1 5579.66 5709.30 52.20 o -1 3 1 1693.45 1732.78 17.72 o 0 3 1 20.41 11.83 1.05 o 1 3 1 2595.85 2676.23 22.61 o 2 3 1 2028.81 1929.98 20.41 o 3 3 1 490.53 515.32 8.05 o 4 3 1 903.49 918.55 16.67 o 5 3 1 1563.67 1571.00 25.72 o 6 3 1 11.95 8.46 2.78 o 7 3 1 530.62 520.72 16.43 o -8 4 1 1068.21 1074.18 24.96 o -7 4 1 67.43 59.20 4.68 o -6 4 1 250.66 263.94 8.02 o -5 4 1 975.10 984.36 15.60 o -4 4 1 291.05 281.41 6.86 o -3 4 1 776.01 740.92 10.23 o -2 4 1 7733.33 7736.81 70.15 o -1 4 1 1605.18 1572.46 17.16 o 0 4 1 1366.46 1371.46 15.47 o 1 4 1 5655.16 5533.68 44.67 o 2 4 1 46.49 51.53 4.57 o 3 4 1 726.72 721.44 13.75 o 4 4 1 215.75 210.32 7.49 o 5 4 1 628.98 638.67 14.88 o 6 4 1 0.19 1.82 2.23 o 7 4 1 768.06 791.09 19.68 o -8 5 1 434.95 472.16 24.89 o -7 5 1 41.17 42.17 4.28 o -6 5 1 1436.69 1483.19 22.11 o -5 5 1 982.92 984.14 15.90 o -4 5 1 64.25 68.61 4.54 o -3 5 1 1836.45 1804.92 20.64 o -2 5 1 2643.04 2628.99 27.33 o -1 5 1 1188.11 1190.90 14.54 o 0 5 1 2021.80 1964.77 21.49 o 1 5 1 3557.16 3531.18 30.54 o 2 5 1 1.44 3.25 1.09 o 3 5 1 1178.90 1137.33 19.40 o 4 5 1 229.19 237.85 8.37 o 5 5 1 189.07 214.20 8.67 o 6 5 1 5.69 8.55 3.10 o -7 6 1 136.37 151.82 8.72 o -6 6 1 2001.34 1910.29 32.83 o -5 6 1 388.57 366.40 14.12 o -4 6 1 239.08 214.22 12.93 o -3 6 1 2774.21 2773.69 38.34 o -2 6 1 196.01 212.44 5.32 o -1 6 1 1052.05 988.35 19.09 o 0 6 1 2311.03 2389.24 26.06 o 1 6 1 4322.41 4576.46 39.22 o 2 6 1 13.14 13.90 2.24 o 3 6 1 1889.49 1861.58 28.37 o 4 6 1 22.65 28.39 3.81 o 5 6 1 99.75 89.53 7.22 o 6 6 1 7.99 3.46 3.21 o -7 7 1 324.66 314.01 12.59 o -6 7 1 361.67 352.44 12.49 o -5 7 1 201.16 194.93 8.65 o -4 7 1 470.90 517.79 13.55 o -3 7 1 2050.88 2171.24 35.02 o -2 7 1 10.21 11.54 2.03 o -1 7 1 2195.05 2141.06 24.83 o 0 7 1 360.52 373.23 9.13 o 1 7 1 435.15 401.97 7.07 o 2 7 1 26.76 28.13 3.22 o 3 7 1 1426.77 1427.56 24.38 o 4 7 1 20.98 25.07 3.97 o 5 7 1 403.08 432.29 13.54 o -6 8 1 11.90 15.94 3.79 o -5 8 1 364.98 369.60 22.51 o -4 8 1 803.28 846.46 18.81 o -3 8 1 467.89 447.78 14.32 o -2 8 1 378.45 377.03 10.96 o -1 8 1 1538.94 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