#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211024.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_2211024_Fobs loop_ _publ_author_name 'Zhang, Chong' 'Ai, Hong-Qi' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[\m-chloro-dicopper(I)]-\m~3~-5-(2-pyridyl)-1H-tetrazolato-copper(II)-\m~2~-5-(2-pyridyl)-1H-tetrazolato] ; _journal_coeditor_code HB2165 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2908 _journal_page_last m2909 _journal_volume 62 _journal_year 2006 _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 108.811 _cell_angle_gamma 90.000 _cell_length_a 9.5604 _cell_length_b 13.3065 _cell_length_c 13.8322 _exptl_crystal_F_000 1084.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file hb2165Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 675.90 _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 27221.47 28735.23 624.95 o 3 0 0 42.72 28.70 11.76 o 4 0 0 16032.24 17732.89 372.52 o 5 0 0 0.56 7.18 15.62 o 6 0 0 993.97 964.56 55.37 o 7 0 0 117.66 114.29 29.13 o 8 0 0 623.33 707.78 53.54 o 9 0 0 280.66 188.73 55.46 o 10 0 0 3996.40 4693.99 237.00 o 11 0 0 5.36 -16.77 78.25 o 2 1 0 26045.09 23161.49 337.20 o 3 1 0 1285.54 1231.78 20.89 o 4 1 0 3738.37 3541.86 77.04 o 5 1 0 42.76 47.95 13.77 o 6 1 0 1101.58 1155.55 44.44 o 7 1 0 881.23 897.99 31.87 o 8 1 0 1564.18 1463.58 50.80 o 9 1 0 2448.31 2595.66 82.03 o 10 1 0 1218.65 1342.02 84.70 o 11 1 0 290.46 269.14 58.77 o 0 2 0 31.19 21.16 7.78 o 1 2 0 464.73 459.44 11.94 o 2 2 0 401.88 395.16 26.22 o 3 2 0 23232.01 24473.95 373.46 o 4 2 0 693.98 709.85 22.70 o 5 2 0 2140.84 2345.18 41.84 o 6 2 0 390.77 297.51 22.86 o 7 2 0 3803.31 4269.60 91.10 o 8 2 0 528.05 492.98 39.85 o 9 2 0 36.87 90.00 22.62 o 10 2 0 40.73 27.79 30.16 o 11 2 0 15.38 110.09 66.66 o 1 3 0 9.49 24.11 8.36 o 2 3 0 268.63 260.15 11.49 o 3 3 0 469.53 387.17 39.92 o 4 3 0 4013.91 5024.23 98.62 o 5 3 0 2434.23 2091.49 55.41 o 6 3 0 132.88 128.27 13.27 o 7 3 0 2469.05 2257.98 85.44 o 8 3 0 256.90 313.57 24.00 o 9 3 0 0.89 -5.16 20.15 o 10 3 0 457.74 532.18 37.81 o 11 3 0 11.95 5.70 50.87 o 0 4 0 7964.11 7876.80 377.73 o 1 4 0 690.79 495.13 33.49 o 2 4 0 853.02 732.38 15.88 o 3 4 0 4041.69 3477.39 126.76 o 4 4 0 1021.03 947.43 24.61 o 5 4 0 1464.90 1558.13 45.87 o 6 4 0 6672.71 7292.77 133.85 o 7 4 0 947.64 847.32 72.48 o 8 4 0 2207.41 2360.27 58.21 o 9 4 0 1682.93 1711.57 56.04 o 10 4 0 167.80 174.00 34.74 o 11 4 0 101.40 54.02 59.09 o 1 5 0 74639.47 82605.91 1692.39 o 2 5 0 416.05 371.14 19.08 o 3 5 0 3969.99 4366.78 99.23 o 4 5 0 231.37 197.93 26.28 o 5 5 0 11439.44 13732.77 216.15 o 6 5 0 215.68 239.57 28.80 o 7 5 0 11.56 10.83 22.23 o 8 5 0 19.02 30.74 17.28 o 9 5 0 4098.17 4403.01 122.56 o 10 5 0 57.88 59.95 26.49 o 11 5 0 1241.20 1406.79 138.14 o 0 6 0 61672.41 62403.43 1315.31 o 1 6 0 123.83 98.16 12.88 o 2 6 0 9426.02 9417.38 275.37 o 3 6 0 9688.53 10123.01 128.20 o 4 6 0 406.48 428.89 23.31 o 5 6 0 333.07 288.58 30.29 o 6 6 0 139.77 118.74 18.79 o 7 6 0 3985.58 3536.44 115.07 o 8 6 0 157.48 156.56 25.07 o 9 6 0 414.98 442.32 43.54 o 10 6 0 706.68 815.32 83.59 o 11 6 0 3.68 -20.58 102.11 o 1 7 0 129.50 133.22 15.56 o 2 7 0 31436.98 34357.23 632.68 o 3 7 0 370.35 397.40 35.09 o 4 7 0 2440.99 2459.84 41.67 o 5 7 0 14.86 9.50 11.48 o 6 7 0 2288.26 2303.25 47.84 o 7 7 0 352.08 289.60 50.05 o 8 7 0 1316.82 1347.69 76.59 o 9 7 0 117.45 67.29 23.90 o 10 7 0 317.66 377.53 81.04 o 0 8 0 3166.61 3395.17 48.78 o 1 8 0 2421.18 2349.31 49.26 o 2 8 0 340.36 317.94 20.89 o 3 8 0 7968.01 8822.26 175.22 o 4 8 0 3164.21 2950.06 133.45 o 5 8 0 24.59 19.79 11.15 o 6 8 0 2836.00 2243.34 144.43 o 7 8 0 466.35 324.46 49.58 o 8 8 0 1329.25 849.58 137.37 o 9 8 0 181.56 174.21 54.89 o 10 8 0 35.10 33.04 63.07 o 1 9 0 27.37 30.21 12.25 o 2 9 0 135.55 220.83 32.29 o 3 9 0 7678.37 8739.69 137.78 o 4 9 0 56.40 39.49 18.35 o 5 9 0 3356.88 3581.00 66.69 o 6 9 0 11.25 0.25 8.44 o 7 9 0 3162.04 2298.22 184.46 o 8 9 0 539.63 465.72 75.96 o 9 9 0 59.87 104.16 62.36 o 10 9 0 288.03 247.84 118.27 o 0 10 0 11415.94 12482.88 236.69 o 1 10 0 322.74 331.03 22.19 o 2 10 0 4621.77 5443.17 87.63 o 3 10 0 1723.49 1562.46 90.65 o 4 10 0 4.99 16.53 16.58 o 5 10 0 190.27 156.04 16.01 o 6 10 0 35.68 12.72 22.23 o 7 10 0 3.96 -21.54 28.14 o 8 10 0 398.75 413.35 44.80 o 9 10 0 21.08 5.97 44.46 o 1 11 0 3001.33 2937.24 47.48 o 2 11 0 2735.21 2897.91 68.19 o 3 11 0 339.43 344.57 37.74 o 4 11 0 1907.80 1763.00 78.23 o 5 11 0 138.49 78.65 17.45 o 6 11 0 138.85 159.90 42.68 o 7 11 0 4.54 -3.77 32.17 o 8 11 0 31.09 78.48 60.54 o 9 11 0 370.51 321.03 89.10 o 0 12 0 86.26 97.14 21.66 o 1 12 0 4102.21 4496.59 125.56 o 2 12 0 48.29 35.14 16.27 o 3 12 0 7613.81 7666.32 137.15 o 4 12 0 0.13 2.72 13.12 o 5 12 0 115.91 80.08 31.00 o 6 12 0 20.85 -5.46 22.86 o 7 12 0 1027.34 1169.66 210.15 o 8 12 0 82.43 21.52 100.84 o 1 13 0 103.15 50.64 17.56 o 2 13 0 3878.27 3799.35 137.69 o 3 13 0 246.55 214.97 27.45 o 4 13 0 587.39 479.25 63.83 o 5 13 0 2751.53 2330.08 499.24 o 6 13 0 487.09 497.17 90.58 o 7 13 0 766.10 625.89 96.29 o 0 14 0 579.06 750.18 40.92 o 1 14 0 45.93 101.12 34.80 o 2 14 0 417.14 462.42 36.18 o 3 14 0 66.88 47.74 21.00 o 4 14 0 5163.79 5071.02 764.16 o 5 14 0 31.02 26.82 40.91 o 6 14 0 2486.22 3471.89 371.14 o 1 15 0 349.38 380.45 30.95 o 2 15 0 305.40 298.37 29.82 o 3 15 0 1242.30 1168.37 104.19 o 4 15 0 337.59 414.98 72.41 o 5 15 0 680.92 774.48 82.59 o 0 16 0 105.60 101.86 29.35 o 1 16 0 14.57 25.84 24.02 o 2 16 0 214.28 122.33 28.84 o 3 16 0 101.98 95.82 51.41 o 4 16 0 99.27 51.10 49.35 o 1 17 0 165.03 163.05 33.17 o 2 17 0 1194.57 1321.02 151.82 o -11 1 1 238.64 178.67 49.85 o -10 1 1 1150.02 1008.06 71.09 o -9 1 1 487.10 372.46 62.50 o -8 1 1 20.82 27.23 21.85 o -7 1 1 5121.82 5241.15 185.91 o -6 1 1 3656.33 3398.33 60.42 o -5 1 1 609.85 678.08 32.20 o -4 1 1 7427.73 7937.42 281.78 o -3 1 1 2616.48 2664.93 35.18 o -2 1 1 12556.18 11377.37 166.40 o 1 1 1 12312.10 11229.97 135.92 o 2 1 1 2066.93 2357.03 59.17 o 3 1 1 15655.75 14592.28 205.67 o 4 1 1 9517.95 9261.83 140.32 o 5 1 1 2080.09 1904.92 45.51 o 6 1 1 2515.94 2357.57 52.85 o 7 1 1 148.62 143.85 23.73 o 8 1 1 1.31 20.35 20.99 o 9 1 1 222.79 193.62 30.98 o 10 1 1 403.99 421.58 50.67 o 11 1 1 140.70 107.69 38.28 o -11 2 1 20.29 16.26 67.01 o -10 2 1 146.90 164.89 41.22 o -9 2 1 786.46 753.55 93.35 o -8 2 1 1048.93 1109.63 63.18 o -7 2 1 700.90 731.68 45.66 o -6 2 1 7856.56 8250.58 133.43 o -5 2 1 2.04 0.85 8.11 o -4 2 1 18348.36 19532.78 408.95 o -3 2 1 11.44 25.01 8.05 o -2 2 1 870.92 771.67 33.75 o -1 2 1 328.31 208.12 28.25 o 0 2 1 55.97 84.24 4.48 o 1 2 1 463.23 373.78 19.02 o 2 2 1 4178.44 4051.77 51.63 o 3 2 1 1872.31 1691.65 30.74 o 4 2 1 41.52 36.45 13.95 o 5 2 1 301.91 237.64 17.52 o 6 2 1 4689.39 4970.38 91.62 o 7 2 1 2.87 -10.26 20.23 o 8 2 1 9338.16 10948.23 385.99 o 9 2 1 594.06 530.96 35.57 o 10 2 1 1891.15 2186.96 77.30 o 11 2 1 229.93 201.16 37.93 o -11 3 1 55.02 68.34 59.84 o -10 3 1 12.57 17.83 34.85 o -9 3 1 94.16 110.01 47.00 o -8 3 1 776.97 730.49 48.12 o -7 3 1 373.80 394.57 44.70 o -6 3 1 194.94 232.47 21.46 o -5 3 1 11856.72 12215.38 201.14 o -4 3 1 764.20 758.61 56.21 o -3 3 1 22768.27 22465.19 323.81 o -2 3 1 13.79 7.80 9.11 o -1 3 1 9517.27 9413.01 111.38 o 0 3 1 594.35 560.29 18.69 o 1 3 1 2630.63 2911.61 44.26 o 2 3 1 8.12 17.60 9.24 o 3 3 1 7.27 7.85 10.37 o 4 3 1 784.04 808.76 42.63 o 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