#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:55:18 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181119 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/99/2219933.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_2219933_Fobs loop_ _publ_author_name 'Li, Jin Min' _publ_section_title ; Dichlorido[2,2'-(oxydimethylene)dipyridine]copper(II) ; _journal_coeditor_code LH2712 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1467 _journal_volume 64 _journal_year 2008 _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 123.574 _cell_angle_gamma 90.000 _cell_length_a 8.1599 _cell_length_b 12.5534 _cell_length_c 15.3846 _exptl_crystal_F_000 676.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file lh2712Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70804b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.93 _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 6186.72 6445.00 99.20 o 2 0 0 2572.15 2719.17 43.05 o 3 0 0 7943.49 7841.05 100.48 o 4 0 0 5057.99 5246.68 84.06 o 5 0 0 4710.94 4658.21 105.47 o 6 0 0 375.45 331.22 13.67 o 7 0 0 106.94 105.79 8.86 o 8 0 0 257.23 254.24 14.05 o 1 1 0 9528.44 10074.92 112.64 o 2 1 0 5201.08 5401.28 64.46 o 3 1 0 1721.73 1780.89 20.98 o 4 1 0 7908.95 8023.97 89.08 o 5 1 0 0.45 0.44 1.92 o 6 1 0 291.87 263.31 8.62 o 7 1 0 1250.54 1178.65 24.22 o 8 1 0 137.30 139.04 7.58 o 0 2 0 8235.13 8703.55 187.58 o 1 2 0 1074.25 1077.79 12.63 o 2 2 0 12322.24 13570.54 173.56 o 3 2 0 3001.56 2969.89 41.45 o 4 2 0 494.89 475.38 7.26 o 5 2 0 764.67 746.52 12.61 o 6 2 0 796.55 736.08 16.45 o 7 2 0 65.81 58.41 4.88 o 8 2 0 267.60 265.70 10.25 o 1 3 0 1530.06 1787.48 28.80 o 2 3 0 2440.56 2643.48 34.97 o 3 3 0 192.92 167.92 3.46 o 4 3 0 877.08 917.23 15.67 o 5 3 0 207.60 207.50 6.69 o 6 3 0 226.45 210.62 11.33 o 7 3 0 210.15 216.38 12.34 o 0 4 0 2584.16 2532.29 57.10 o 1 4 0 4895.44 5138.31 95.34 o 2 4 0 2515.21 2527.39 33.17 o 3 4 0 621.40 625.48 9.20 o 4 4 0 173.42 177.16 4.43 o 5 4 0 1406.08 1382.92 26.05 o 6 4 0 28.49 32.90 4.19 o 7 4 0 43.32 39.20 4.74 o 1 5 0 9676.50 9929.30 124.64 o 2 5 0 6099.61 6328.80 80.43 o 3 5 0 3538.26 3566.37 46.69 o 4 5 0 1205.96 1189.89 22.46 o 5 5 0 754.98 749.58 16.58 o 6 5 0 2283.50 2276.27 40.88 o 7 5 0 174.51 174.27 8.83 o 0 6 0 7719.06 7495.58 163.97 o 1 6 0 4408.42 4524.78 58.41 o 2 6 0 2986.49 2871.01 38.15 o 3 6 0 723.72 656.67 10.83 o 4 6 0 8.08 20.52 10.60 o 5 6 0 3257.82 3286.85 55.54 o 6 6 0 54.89 61.46 5.30 o 7 6 0 117.54 117.68 10.22 o 1 7 0 3007.88 2988.53 40.74 o 2 7 0 2199.10 2164.19 29.81 o 3 7 0 2104.35 2079.54 36.11 o 4 7 0 556.53 539.15 13.13 o 5 7 0 56.63 62.02 4.99 o 6 7 0 793.76 786.54 18.68 o 7 7 0 413.54 410.81 13.33 o 0 8 0 344.74 312.13 8.26 o 1 8 0 1745.96 1807.71 25.72 o 2 8 0 986.45 965.20 15.80 o 3 8 0 31.69 28.74 3.35 o 4 8 0 360.34 342.32 10.27 o 5 8 0 293.72 291.47 10.89 o 6 8 0 196.08 224.69 9.46 o 1 9 0 134.20 147.24 4.99 o 2 9 0 18.18 19.87 3.93 o 3 9 0 603.21 609.00 14.61 o 4 9 0 0.65 3.19 5.38 o 5 9 0 118.31 138.67 7.43 o 6 9 0 58.00 56.44 5.66 o 0 10 0 1814.67 1778.24 31.91 o 1 10 0 65.84 60.84 5.21 o 2 10 0 53.00 44.60 4.29 o 3 10 0 101.57 94.99 6.03 o 4 10 0 27.61 27.20 4.36 o 5 10 0 65.35 60.12 5.75 o 6 10 0 7.84 8.58 4.31 o 1 11 0 89.14 94.32 4.81 o 2 11 0 111.74 105.02 6.50 o 3 11 0 23.01 26.70 4.45 o 4 11 0 405.06 398.36 12.52 o 5 11 0 13.16 17.89 4.76 o 0 12 0 1093.97 1088.44 22.35 o 1 12 0 248.33 242.06 7.35 o 2 12 0 73.05 77.06 9.65 o 3 12 0 574.44 568.04 15.58 o 4 12 0 2.20 -0.96 4.11 o 1 13 0 399.69 387.96 9.79 o 2 13 0 174.39 176.86 8.53 o 3 13 0 1.78 3.21 4.19 o 0 14 0 301.18 295.33 15.38 o 1 14 0 30.09 37.65 5.21 o 2 14 0 123.25 131.06 6.47 o -8 1 1 22.07 24.01 4.16 o -7 1 1 96.96 76.55 5.28 o -6 1 1 497.80 506.10 15.67 o -5 1 1 95.72 86.64 2.86 o -4 1 1 1689.21 1708.20 23.90 o -3 1 1 622.64 567.88 8.93 o -2 1 1 686.43 747.10 14.95 o -1 1 1 2715.08 3047.15 48.90 o 0 1 1 6162.52 6301.15 71.06 o 1 1 1 8100.83 8783.63 95.30 o 2 1 1 1661.56 1704.13 22.37 o 3 1 1 22.23 29.24 1.36 o 4 1 1 1219.94 1188.24 18.42 o 5 1 1 239.15 223.50 10.40 o 6 1 1 155.87 141.85 7.91 o 7 1 1 17.59 23.01 3.89 o -8 2 1 159.10 165.99 8.03 o -7 2 1 1170.87 1150.25 27.10 o -6 2 1 377.71 370.14 10.35 o -5 2 1 1680.73 1657.35 23.98 o -4 2 1 1565.68 1529.89 18.68 o -3 2 1 973.26 947.88 13.41 o -2 2 1 64478.23 59282.61 2087.76 o -1 2 1 4313.88 4502.81 50.66 o 0 2 1 2487.11 2752.37 43.30 o 1 2 1 15547.26 15154.26 191.70 o 2 2 1 47.58 48.28 1.82 o 3 2 1 6254.96 6490.53 95.52 o 4 2 1 69.72 50.93 2.77 o 5 2 1 466.72 469.98 11.85 o 6 2 1 879.26 834.86 18.28 o 7 2 1 16.89 17.11 3.60 o -8 3 1 533.63 538.49 21.46 o -7 3 1 171.85 146.05 10.32 o -6 3 1 2683.76 2628.11 45.21 o -5 3 1 1407.73 1424.40 25.02 o -4 3 1 5311.76 5615.56 122.31 o -3 3 1 11439.16 11814.82 129.64 o -2 3 1 52.46 65.22 2.41 o -1 3 1 6600.28 6632.38 73.30 o 0 3 1 2940.65 2856.56 36.70 o 1 3 1 4878.74 5149.46 65.13 o 2 3 1 9194.65 9036.95 113.47 o 3 3 1 303.95 303.84 6.88 o 4 3 1 1616.88 1578.06 27.73 o 5 3 1 1926.14 1940.62 34.12 o 6 3 1 5.71 4.30 4.30 o 7 3 1 249.50 276.25 10.37 o -8 4 1 93.87 100.18 9.65 o -7 4 1 1068.41 1090.15 23.27 o -6 4 1 273.67 256.07 8.81 o -5 4 1 2448.60 2484.21 34.86 o -4 4 1 55.83 103.02 2.91 o -3 4 1 1948.81 2097.64 24.66 o -2 4 1 10995.59 11177.50 122.81 o -1 4 1 23.01 40.42 3.06 o 0 4 1 2135.51 2032.71 26.90 o 1 4 1 3931.32 3865.03 64.19 o 2 4 1 54.61 52.06 3.26 o 3 4 1 2626.59 2447.52 32.96 o 4 4 1 1039.23 995.85 31.40 o 5 4 1 131.17 125.20 6.24 o 6 4 1 1217.11 1210.94 28.61 o 7 4 1 22.11 19.88 8.36 o -7 5 1 186.84 180.11 8.29 o -6 5 1 238.81 238.73 12.53 o -5 5 1 292.76 298.15 10.18 o -3 5 1 3173.60 3343.78 38.45 o -2 5 1 2470.57 2759.78 35.21 o -1 5 1 1634.27 1580.57 25.45 o 0 5 1 280.10 214.61 4.56 o 1 5 1 368.20 418.51 7.32 o 2 5 1 6905.24 7327.37 92.93 o 3 5 1 275.31 265.26 5.82 o 4 5 1 118.70 121.50 5.18 o 5 5 1 2048.22 2050.91 36.74 o 6 5 1 7.67 8.21 3.39 o 7 5 1 105.69 108.00 7.28 o -7 6 1 111.49 104.67 6.89 o -6 6 1 13.46 12.13 3.46 o -5 6 1 100.60 110.17 4.71 o -4 6 1 3.42 3.59 1.77 o -3 6 1 1823.55 1789.46 24.73 o -2 6 1 20.10 21.93 1.71 o -1 6 1 455.32 459.97 8.97 o 0 6 1 597.36 589.71 9.78 o 1 6 1 2214.96 2402.31 32.40 o 2 6 1 359.60 409.36 16.18 o 3 6 1 144.43 146.33 4.35 o 4 6 1 107.30 111.28 5.73 o 5 6 1 113.76 105.70 6.24 o 6 6 1 7.33 9.83 3.63 o 7 6 1 23.48 20.24 4.54 o -7 7 1 165.91 150.89 13.01 o -6 7 1 87.13 87.81 12.98 o -5 7 1 1279.39 1230.50 24.48 o -4 7 1 154.52 140.67 8.48 o -3 7 1 525.93 460.06 11.03 o -2 7 1 542.61 532.61 14.14 o -1 7 1 2034.49 2108.29 28.88 o 0 7 1 3485.87 3647.13 48.06 o 1 7 1 2111.24 2169.07 29.94 o 2 7 1 15.20 30.13 11.74 o 3 7 1 94.64 98.81 5.24 o 4 7 1 1615.23 1572.04 29.36 o 5 7 1 22.00 20.06 3.82 o 6 7 1 1.26 4.75 3.65 o -7 8 1 469.54 518.84 15.43 o -6 8 1 70.43 69.29 5.74 o -5 8 1 47.38 40.51 4.46 o -4 8 1 339.97 366.25 13.61 o -3 8 1 623.54 630.07 14.29 o -2 8 1 2249.91 2328.39 32.09 o -1 8 1 1812.13 1848.54 26.08 o 0 8 1 1440.49 1324.38 19.76 o 1 8 1 1973.26 1980.35 28.02 o 2 8 1 27.84 30.72 2.50 o 3 8 1 2735.07 2758.15 47.04 o 4 8 1 2.50 -0.32 2.71 o 5 8 1 258.63 256.10 13.48 o 6 8 1 36.86 37.40 5.13 o -6 9 1 478.09 474.68 13.96 o -5 9 1 681.84 656.90 16.33 o -4 9 1 330.12 350.17 13.29 o -3 9 1 562.06 532.23 16.33 o -2 9 1 159.10 164.29 6.93 o -1 9 1 1496.47 1470.19 21.87 o 0 9 1 3011.17 2891.02 39.57 o 1 9 1 1133.68 1150.04 18.09 o 2 9 1 213.16 207.31 7.65 o 3 9 1 349.68 376.16 20.32 o 4 9 1 1335.83 1225.39 25.09 o 5 9 1 727.79 723.69 18.06 o 6 9 1 96.06 92.38 9.12 o -6 10 1 0.23 -3.69 3.69 o -5 10 1 150.42 148.25 7.89 o -4 10 1 1290.94 1292.16 26.16 o -3 10 1 1297.86 1292.03 25.68 o -2 10 1 595.45 579.77 14.17 o -1 10 1 1695.17 1730.49 35.04 o 0 10 1 760.27 750.34 13.32 o 1 10 1 325.44 315.99 7.74 o 2 10 1 864.26 814.38 18.17 o 3 10 1 115.10 133.72 14.18 o 4 10 1 1289.10 1321.46 29.69 o 5 10 1 1.38 8.67 4.09 o -5 11 1 48.07 45.32 5.38 o -4 11 1 1.21 0.11 3.35 o -3 11 1 497.36 483.94 13.49 o -2 11 1 111.05 109.47 6.58 o -1 11 1 8.90 5.38 5.92 o 0 11 1 1628.18 1595.44 20.97 o 1 11 1 117.49 112.84 6.54 o 2 11 1 253.23 272.14 9.60 o 3 11 1 705.07 700.12 17.23 o 4 11 1 281.38 293.18 15.00 o 5 11 1 105.42 119.51 7.96 o -5 12 1 84.72 90.82 7.13 o -4 12 1 515.36 510.88 14.93 o -3 12 1 9.03 13.20 4.05 o -2 12 1 76.65 65.67 6.42 o -1 12 1 1177.08 1163.58 19.50 o 0 12 1 179.55 165.99 6.22 o 1 12 1 244.22 243.60 9.26 o 2 12 1 82.73 83.21 6.20 o 3 12 1 134.32 131.25 7.63 o 4 12 1 234.15 235.96 10.22 o -4 13 1 0.54 -1.27 4.06 o -3 13 1 32.28 28.80 5.14 o -2 13 1 6.57 3.60 3.04 o -1 13 1 46.55 51.25 4.18 o 0 13 1 4.14 2.68 3.52 o 1 13 1 141.13 140.80 6.13 o 2 13 1 117.39 124.77 7.63 o 3 13 1 236.99 238.10 10.30 o -3 14 1 51.11 50.40 4.69 o -2 14 1 492.78 478.87 15.05 o -1 14 1 7.13 12.01 4.47 o 0 14 1 0.42 0.56 3.94 o 1 14 1 297.66 291.90 10.96 o 2 14 1 73.16 60.10 6.24 o -8 0 2 122.97 133.58 9.94 o -7 0 2 2388.36 2291.53 57.17 o -6 0 2 126.50 121.30 7.72 o -5 0 2 257.02 287.37 7.70 o -4 0 2 6899.78 6864.40 114.24 o -3 0 2 936.38 1119.59 26.84 o -2 0 2 340.97 390.22 10.07 o -1 0 2 39280.31 29037.72 648.14 o 0 0 2 19188.31 17862.40 287.23 o 1 0 2 6319.39 6801.35 104.96 o 2 0 2 121.32 172.40 4.74 o 3 0 2 732.78 757.41 14.75 o 4 0 2 7679.03 7827.00 122.82 o 5 0 2 248.32 243.44 7.89 o 6 0 2 55.88 42.35 5.95 o 7 0 2 196.66 208.85 12.41 o -8 1 2 625.74 615.63 15.60 o -7 1 2 382.29 373.77 21.14 o -6 1 2 1670.80 1642.66 29.63 o -5 1 2 1562.66 1552.64 22.48 o -4 1 2 674.33 703.01 11.30 o -3 1 2 10681.52 11073.58 140.17 o -2 1 2 1495.77 1416.03 19.02 o -1 1 2 525.03 516.83 5.60 o 0 1 2 8496.44 9429.32 93.72 o 1 1 2 2731.19 3145.53 34.96 o 2 1 2 693.16 703.48 9.24 o 3 1 2 4049.16 4016.22 45.46 o 4 1 2 442.64 454.47 7.65 o 5 1 2 239.64 229.63 6.31 o 6 1 2 643.92 578.97 14.35 o 7 1 2 4.65 3.94 3.19 o -8 2 2 253.49 256.26 19.40 o -7 2 2 1144.94 1076.62 22.16 o -6 2 2 97.81 88.58 9.15 o -5 2 2 617.36 598.35 24.25 o -4 2 2 6913.19 7149.56 91.89 o -3 2 2 1429.68 1692.53 23.15 o -2 2 2 18403.21 19078.87 244.30 o -1 2 2 6112.33 6238.71 61.64 o 0 2 2 80.01 104.42 5.70 o 1 2 2 1018.13 978.93 13.35 o 2 2 2 204.16 289.99 16.07 o 3 2 2 89.45 83.58 2.77 o 4 2 2 1366.83 1288.87 35.86 o 5 2 2 22.95 23.32 2.48 o 6 2 2 95.52 86.00 5.65 o 7 2 2 558.28 533.90 18.49 o -8 3 2 7.60 6.39 4.87 o -7 3 2 109.56 100.87 6.00 o -6 3 2 9.36 6.16 2.46 o -5 3 2 0.79 1.83 1.49 o -4 3 2 724.28 732.82 22.38 o -3 3 2 288.93 289.46 5.93 o -2 3 2 574.59 651.25 9.85 o -1 3 2 13586.03 14160.27 155.38 o 0 3 2 5133.75 5543.10 69.99 o 1 3 2 167.20 160.71 3.03 o 2 3 2 1394.07 1510.58 27.76 o 3 3 2 3628.46 3755.60 49.28 o 4 3 2 1.72 3.67 1.62 o 5 3 2 30.70 31.90 2.85 o 6 3 2 47.22 56.23 11.27 o 7 3 2 0.16 0.75 3.38 o -8 4 2 1.30 0.08 3.64 o -7 4 2 9.76 14.47 3.50 o -6 4 2 552.83 541.73 13.29 o -5 4 2 1415.50 1475.51 22.12 o -4 4 2 3608.95 3755.78 50.09 o -3 4 2 121.35 100.16 2.95 o -2 4 2 4776.06 5020.41 65.24 o -1 4 2 14.76 26.86 1.96 o 0 4 2 1117.54 1185.39 19.97 o 1 4 2 5.80 6.72 4.23 o 2 4 2 404.89 484.41 8.33 o 3 4 2 1711.34 1730.54 24.40 o 4 4 2 9.43 10.13 1.88 o 5 4 2 123.03 131.43 6.33 o 6 4 2 57.28 52.29 4.96 o 7 4 2 94.50 96.58 7.04 o -8 5 2 307.08 325.33 11.55 o -7 5 2 645.20 625.45 15.73 o -6 5 2 559.58 534.86 13.41 o -5 5 2 2487.47 2493.18 35.17 o -4 5 2 1124.87 1140.19 17.57 o -3 5 2 89.90 73.48 2.13 o -2 5 2 4201.80 4282.44 48.31 o -1 5 2 8940.54 9187.50 115.67 o 0 5 2 82.86 51.66 2.36 o 1 5 2 2069.35 2107.60 28.51 o 2 5 2 1972.63 1892.28 26.11 o 3 5 2 74.74 76.76 6.05 o 4 5 2 37.90 39.72 3.45 o 5 5 2 834.56 829.32 18.35 o 6 5 2 36.25 47.69 4.85 o -7 6 2 11.50 17.84 7.95 o -6 6 2 270.65 298.32 9.70 o -5 6 2 754.83 770.10 13.71 o -4 6 2 1566.92 1572.50 23.41 o -3 6 2 725.11 690.83 11.78 o -2 6 2 4219.44 4280.60 48.63 o -1 6 2 7840.05 7874.68 99.86 o 0 6 2 590.09 621.91 10.28 o 1 6 2 2127.88 2072.66 28.47 o 2 6 2 1090.07 1051.93 16.08 o 3 6 2 741.09 727.96 12.79 o 4 6 2 1022.87 1037.57 21.08 o 5 6 2 1382.88 1382.27 27.23 o 6 6 2 178.29 178.28 8.29 o -7 7 2 149.93 167.39 8.21 o -6 7 2 4.73 7.28 3.16 o -5 7 2 1377.00 1383.78 39.38 o -4 7 2 152.98 148.81 12.69 o -3 7 2 505.29 464.47 14.02 o -2 7 2 6014.40 5956.13 81.89 o -1 7 2 1098.85 1041.57 15.99 o 0 7 2 3121.48 3141.47 64.57 o 1 7 2 6013.03 6243.24 80.37 o 2 7 2 3019.02 3100.35 41.85 o 3 7 2 2365.58 2394.01 44.03 o 4 7 2 98.92 91.72 5.68 o 5 7 2 758.93 761.52 17.94 o 6 7 2 523.68 534.88 15.11 o -7 8 2 4.37 3.33 5.10 o -6 8 2 1177.89 1172.03 24.52 o -5 8 2 35.46 38.52 4.17 o -4 8 2 110.07 116.08 7.60 o -3 8 2 1973.85 1845.29 64.29 o -2 8 2 264.12 246.10 13.29 o -1 8 2 3126.57 3055.21 44.60 o 0 8 2 2009.56 1992.47 28.18 o 1 8 2 197.28 153.32 4.96 o 2 8 2 2163.92 2285.24 32.20 o 3 8 2 69.02 65.07 6.43 o 4 8 2 396.73 412.50 11.87 o 5 8 2 647.86 670.46 16.84 o 6 8 2 205.68 215.66 9.62 o -6 9 2 56.79 51.98 5.32 o -5 9 2 668.98 662.00 16.18 o -4 9 2 193.94 207.75 7.97 o -3 9 2 96.23 86.50 5.39 o -2 9 2 840.41 783.21 16.75 o -1 9 2 11.99 15.63 5.38 o 0 9 2 191.20 166.18 13.37 o 1 9 2 780.12 741.83 13.12 o 2 9 2 3.52 5.85 2.80 o 3 9 2 53.59 66.87 5.03 o 4 9 2 359.10 351.79 11.18 o 5 9 2 432.77 438.38 17.03 o -6 10 2 116.80 95.39 8.20 o -5 10 2 54.25 47.19 7.25 o -4 10 2 271.07 256.31 9.22 o -3 10 2 369.12 367.50 11.08 o -2 10 2 27.37 27.69 3.01 o -1 10 2 13.50 13.84 2.11 o 0 10 2 195.88 192.64 13.25 o 1 10 2 195.67 192.22 6.05 o 2 10 2 457.17 465.44 18.36 o 3 10 2 5.76 12.53 3.81 o 4 10 2 0.28 -0.63 3.57 o 5 10 2 41.64 44.87 6.05 o -5 11 2 48.83 50.38 5.54 o -4 11 2 3.08 7.07 3.64 o -3 11 2 932.81 902.38 20.02 o -2 11 2 368.01 371.01 8.97 o -1 11 2 1.16 0.59 2.23 o 0 11 2 398.16 431.80 15.73 o 1 11 2 142.04 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