#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180952 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/32/2203281.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_2203281_Fobs loop_ _publ_author_name 'Yang, Hong-Fang' 'Huang, Chang-Cang' 'Zhang, Han-Hui' 'Liu, Yongxiu' 'Lian, Zhao-Xun' 'Xiao, Guang-Can' _publ_section_title ; A new mixed-valence Cu^II^/Cu^I^ complex: chlorobis(1,10-phenanthroline)copper(II) dichlorocuprate(I) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m291 _journal_page_last m293 _journal_volume 60 _journal_year 2004 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.480 _cell_angle_gamma 90.000 _cell_length_a 14.4063 _cell_length_b 12.6196 _cell_length_c 13.3400 _exptl_crystal_F_000 1188.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file cv6258Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2C in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.50 _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+1/2' '-x, -y, -z' 'x, -y, 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 0 233.11 0.42 1.27 o 2 0 0 158.42 159.15 5.09 o 3 0 0 23297.21 23430.21 60.31 o 4 0 0 1633.43 1968.42 34.85 o 5 0 0 1.85 11.03 5.09 o 6 0 0 957.76 740.41 10.61 o 7 0 0 2933.72 2983.84 13.60 o 8 0 0 7470.25 6551.51 54.08 o 9 0 0 994.11 1029.76 20.80 o 10 0 0 796.71 736.79 10.19 o 11 0 0 493.89 524.08 13.58 o 12 0 0 4475.07 4466.47 127.05 o 13 0 0 430.41 455.31 14.43 o 14 0 0 204.78 246.95 30.55 o 16 0 0 196.08 168.45 23.76 o 17 0 0 46.32 55.16 20.37 o 0 1 0 2555.22 4.28 1.71 o 1 1 0 371.48 95.56 98.96 o 2 1 0 84.96 95.48 3.39 o 3 1 0 6799.86 6498.76 83.43 o 4 1 0 95.22 92.93 4.67 o 5 1 0 111.60 162.94 10.18 o 6 1 0 601.82 541.17 27.59 o 7 1 0 7323.22 7254.81 269.68 o 8 1 0 12.41 44.13 11.88 o 9 1 0 227.40 239.32 11.46 o 10 1 0 66.11 75.95 19.52 o 11 1 0 112.06 124.74 13.15 o 12 1 0 216.94 217.67 35.22 o 13 1 0 9.57 9.33 13.58 o 14 1 0 246.10 269.44 18.67 o 15 1 0 51.73 60.67 14.85 o 16 1 0 0.99 17.82 17.82 o 17 1 0 38.92 55.16 23.76 o 0 2 0 30691.62 34579.57 81.93 o 1 2 0 4047.26 4492.26 18.79 o 2 2 0 1170.17 1204.30 17.00 o 3 2 0 57.58 82.32 5.52 o 4 2 0 1970.80 1885.76 58.23 o 5 2 0 472.95 500.82 14.01 o 6 2 0 147.53 182.03 16.97 o 7 2 0 4011.59 3695.48 71.43 o 8 2 0 5622.32 5174.57 197.40 o 9 2 0 1194.96 1234.87 53.91 o 10 2 0 1466.22 1393.30 65.80 o 11 2 0 1267.14 1261.12 45.42 o 12 2 0 1493.92 1570.20 24.62 o 13 2 0 24.18 41.16 15.70 o 14 2 0 249.64 239.74 19.94 o 15 2 0 76.30 81.04 18.67 o 16 2 0 149.77 159.54 16.55 o 17 2 0 14.39 37.34 22.49 o 0 3 0 3567.44 3007.30 522.88 o 1 3 0 44196.81 48428.00 329.92 o 2 3 0 2037.01 2276.00 83.34 o 3 3 0 88.41 105.65 12.73 o 4 3 0 64.58 53.89 6.79 o 5 3 0 535.56 479.61 18.25 o 6 3 0 228.13 218.11 11.03 o 7 3 0 10073.60 9414.11 248.22 o 8 3 0 625.18 600.53 28.01 o 9 3 0 1752.60 1553.17 74.73 o 10 3 0 129.89 139.59 17.40 o 11 3 0 292.74 319.52 18.67 o 12 3 0 115.82 112.01 19.09 o 13 3 0 96.36 109.04 12.30 o 14 3 0 207.76 201.12 22.06 o 15 3 0 396.78 431.11 23.34 o 16 3 0 198.88 215.12 16.55 o 17 3 0 45.49 37.76 18.67 o 0 4 0 438.73 487.27 7.22 o 1 4 0 5785.50 6155.15 69.09 o 2 4 0 19012.45 19718.46 187.06 o 3 4 0 547.04 612.49 11.46 o 4 4 0 1243.19 1232.30 28.88 o 5 4 0 71.64 57.70 6.36 o 6 4 0 10400.42 10010.57 194.99 o 7 4 0 6624.38 6469.96 195.38 o 8 4 0 1173.36 1119.83 31.41 o 9 4 0 2026.21 1839.49 41.61 o 10 4 0 727.62 665.45 33.95 o 11 4 0 448.30 422.65 40.74 o 12 4 0 433.74 397.18 26.73 o 13 4 0 8.27 9.33 14.00 o 14 4 0 614.33 650.11 28.01 o 15 4 0 253.88 274.95 24.19 o 16 4 0 93.99 124.74 41.16 o 0 5 0 29668.85 31765.14 204.21 o 1 5 0 1611.74 1584.85 12.74 o 2 5 0 2.82 29.70 11.46 o 3 5 0 5682.66 6986.86 554.88 o 4 5 0 12150.60 13255.31 168.38 o 5 5 0 25.74 47.52 18.67 o 6 5 0 193.25 224.47 22.49 o 7 5 0 1375.19 1219.30 35.24 o 8 5 0 3456.86 3287.86 166.13 o 9 5 0 255.41 269.02 16.12 o 10 5 0 79.10 87.83 12.73 o 11 5 0 690.97 682.82 35.65 o 12 5 0 485.55 487.15 28.01 o 13 5 0 241.80 252.46 21.64 o 14 5 0 1.68 -6.36 16.97 o 15 5 0 196.17 194.33 32.67 o 16 5 0 48.84 46.25 25.88 o 0 6 0 0.12 -4.67 10.18 o 1 6 0 520.70 486.80 19.10 o 2 6 0 14136.14 14392.15 91.56 o 3 6 0 0.47 11.88 15.70 o 4 6 0 694.88 994.45 21.65 o 5 6 0 57.15 50.07 16.12 o 6 6 0 2523.43 2458.58 70.51 o 7 6 0 306.56 302.97 16.55 o 8 6 0 579.70 516.04 26.74 o 9 6 0 453.89 432.41 30.55 o 10 6 0 1602.36 1498.96 56.46 o 11 6 0 35.10 38.61 19.94 o 12 6 0 774.19 728.66 39.47 o 13 6 0 3.92 0.00 21.64 o 14 6 0 255.57 231.67 29.28 o 15 6 0 41.58 52.61 23.76 o 16 6 0 22.73 32.67 36.06 o 0 7 0 18215.11 17955.76 63.83 o 1 7 0 1125.36 1131.80 17.83 o 2 7 0 1534.96 1439.45 39.49 o 3 7 0 421.57 401.45 16.55 o 4 7 0 2753.96 2602.11 79.02 o 5 7 0 387.01 368.34 14.85 o 6 7 0 404.84 430.72 17.40 o 7 7 0 25.52 16.97 13.58 o 8 7 0 1056.52 935.06 44.99 o 9 7 0 227.80 234.22 18.25 o 10 7 0 1248.99 1225.40 76.83 o 11 7 0 171.86 182.87 25.46 o 12 7 0 963.22 954.48 52.20 o 13 7 0 159.71 187.54 19.94 o 14 7 0 24.89 32.25 15.70 o 15 7 0 63.72 67.89 25.46 o 0 8 0 639.86 617.09 15.70 o 1 8 0 7162.81 6804.49 97.91 o 2 8 0 801.32 796.67 21.22 o 3 8 0 454.96 460.86 24.19 o 4 8 0 1419.52 1451.92 45.43 o 5 8 0 913.07 1100.57 113.75 o 6 8 0 329.41 302.13 20.37 o 7 8 0 1018.56 988.09 47.54 o 8 8 0 17.46 13.58 11.46 o 9 8 0 1677.51 1515.95 84.48 o 10 8 0 424.98 397.18 30.13 o 11 8 0 0.45 7.64 14.00 o 12 8 0 318.38 291.08 25.88 o 13 8 0 183.62 193.91 22.49 o 14 8 0 14.45 11.46 16.97 o 15 8 0 46.90 36.49 27.58 o 0 9 0 1619.78 1667.29 21.23 o 1 9 0 446.39 431.15 27.58 o 2 9 0 7369.65 6704.53 474.09 o 3 9 0 7.74 14.85 11.03 o 4 9 0 1213.19 1179.63 49.24 o 5 9 0 102.28 103.10 12.73 o 6 9 0 1165.42 1261.07 55.18 o 7 9 0 13.96 17.82 9.76 o 8 9 0 29.59 31.40 16.55 o 9 9 0 1273.71 1175.30 97.62 o 10 9 0 1269.06 1169.34 97.20 o 11 9 0 65.98 67.89 18.24 o 12 9 0 372.85 330.55 36.49 o 13 9 0 69.05 67.89 19.52 o 14 9 0 68.63 90.80 25.03 o 0 10 0 248.70 266.90 18.67 o 1 10 0 545.72 548.28 11.46 o 2 10 0 95.90 90.37 25.88 o 3 10 0 1029.57 981.73 40.32 o 4 10 0 0.98 5.52 19.52 o 5 10 0 259.84 255.86 16.97 o 6 10 0 0.65 0.42 11.46 o 7 10 0 645.65 635.28 53.05 o 8 10 0 39.98 31.40 25.46 o 9 10 0 191.17 163.78 15.27 o 10 10 0 23.41 16.55 16.12 o 11 10 0 4.13 -1.70 23.76 o 12 10 0 1.17 5.52 21.21 o 13 10 0 0.68 5.52 14.43 o 0 11 0 8007.11 7785.36 50.21 o 1 11 0 64.32 84.86 14.85 o 2 11 0 4450.86 4433.78 69.69 o 3 11 0 478.23 407.80 63.23 o 4 11 0 821.35 734.20 52.63 o 5 11 0 83.79 73.83 11.03 o 6 11 0 2260.57 2303.37 125.25 o 7 11 0 0.75 -8.49 25.03 o 8 11 0 10.77 5.52 18.24 o 9 11 0 640.91 625.08 54.74 o 10 11 0 936.48 810.58 61.96 o 11 11 0 278.86 303.38 27.16 o 12 11 0 24.11 4.67 21.21 o 1 12 0 258.63 230.83 24.61 o 2 12 0 78.26 101.83 24.18 o 3 12 0 344.67 280.48 40.31 o 4 12 0 159.25 134.50 24.61 o 5 12 0 9.11 -9.33 15.70 o 6 12 0 1.94 2.12 18.67 o 7 12 0 291.99 287.26 33.10 o 8 12 0 8.31 -4.24 15.70 o 9 12 0 21.65 17.82 17.40 o 10 12 0 41.15 38.19 22.06 o 11 12 0 13.09 13.15 19.09 o 1 13 0 13.21 39.88 25.46 o 3 13 0 81.11 56.43 28.43 o 4 13 0 285.80 229.98 47.52 o 5 13 0 160.55 109.47 31.82 o 6 13 0 440.54 422.21 53.47 o 7 13 0 21.93 17.40 18.24 o 8 13 0 60.98 53.46 33.94 o 9 13 0 179.79 171.42 37.76 o 10 13 0 218.64 230.82 19.09 o 0 14 0 8.05 8.49 28.85 o 1 14 0 498.25 534.67 30.55 o 2 14 0 152.48 180.33 29.28 o 3 14 0 51.77 31.40 28.00 o 4 14 0 109.23 103.10 21.21 o 5 14 0 62.05 80.61 36.49 o 6 14 0 104.46 105.22 24.18 o 7 14 0 168.00 189.24 25.03 o 8 14 0 0.57 -3.39 42.43 o 9 14 0 407.91 381.47 66.19 o 1 15 0 7.19 51.76 33.09 o 2 15 0 144.86 180.33 32.25 o 3 15 0 30.05 40.31 32.25 o 5 15 0 7.06 1.27 19.94 o 6 15 0 9.29 18.24 22.91 o 7 15 0 0.63 -13.15 37.34 o 2 16 0 313.50 408.19 37.76 o 3 16 0 69.00 134.50 36.06 o -17 1 1 103.55 103.95 32.67 o -16 1 1 23.87 34.37 25.46 o -15 1 1 256.74 272.83 26.73 o -14 1 1 25.58 26.73 14.85 o -13 1 1 674.17 637.41 20.79 o -12 1 1 287.47 334.37 22.06 o -11 1 1 3476.13 3429.32 58.63 o -10 1 1 2572.62 2518.25 37.38 o -9 1 1 39.24 40.31 16.97 o -8 1 1 1176.57 1248.99 40.33 o -7 1 1 16637.75 15406.78 461.83 o -6 1 1 7.42 13.15 14.00 o -5 1 1 510.79 609.94 17.83 o -4 1 1 11287.04 11759.63 245.02 o -3 1 1 45020.42 43755.89 580.21 o -2 1 1 1286.80 1376.16 28.92 o -1 1 1 12250.74 10841.97 860.42 o 0 1 1 14.61 26.73 1.27 o 1 1 1 21876.59 22909.59 338.97 o 2 1 1 13.40 111.59 110.74 o 3 1 1 14683.89 14430.64 246.89 o 4 1 1 2897.67 2856.49 45.51 o 5 1 1 20037.64 18544.09 701.77 o 6 1 1 356.02 359.44 18.25 o 7 1 1 8190.81 8346.83 219.88 o 8 1 1 4005.79 3591.51 57.39 o 9 1 1 5494.31 5310.78 96.96 o 10 1 1 1178.49 1143.53 17.40 o 11 1 1 841.52 864.52 16.55 o 12 1 1 39.81 41.16 22.91 o 13 1 1 2441.93 2537.42 43.31 o 14 1 1 217.26 250.76 17.40 o 15 1 1 31.52 56.01 29.70 o 16 1 1 167.00 212.57 29.70 o -17 2 1 2.65 -5.94 36.49 o -16 2 1 28.25 25.88 24.61 o -15 2 1 0.26 17.82 15.70 o -14 2 1 675.71 712.51 33.10 o -13 2 1 1086.23 1098.84 29.29 o -12 2 1 166.78 144.69 10.61 o -11 2 1 392.86 413.31 20.37 o -10 2 1 1892.25 1879.74 97.66 o -9 2 1 15.28 20.79 12.30 o -8 2 1 3517.37 3565.58 168.74 o -7 2 1 3091.92 3282.47 73.53 o -6 2 1 6614.38 6408.26 147.01 o -5 2 1 1425.40 1348.98 31.43 o -4 2 1 133.41 112.02 5.94 o -3 2 1 5821.75 6082.37 114.45 o -2 2 1 6808.31 7340.67 128.48 o -1 2 1 304.63 348.08 4.24 o 0 2 1 26885.66 30202.36 169.11 o 1 2 1 256.96 337.85 8.49 o 2 2 1 2958.30 3068.37 79.61 o 3 2 1 72.99 88.26 9.33 o 4 2 1 867.39 748.09 41.18 o 5 2 1 0.77 9.76 11.03 o 6 2 1 7136.95 6502.33 139.74 o 7 2 1 152.75 125.60 11.03 o 8 2 1 9088.21 8677.09 320.40 o 9 2 1 37.90 26.73 13.15 o 10 2 1 106.18 113.71 25.88 o 11 2 1 693.59 701.50 23.34 o 12 2 1 209.95 229.55 22.91 o 13 2 1 48.95 42.43 21.21 o 14 2 1 502.88 524.49 15.28 o 15 2 1 40.06 39.03 17.82 o -17 3 1 1.33 -1.70 39.03 o -16 3 1 47.69 69.58 25.88 o -15 3 1 10.24 2.55 20.37 o -14 3 1 309.36 351.76 26.31 o -13 3 1 986.66 988.03 47.53 o -12 3 1 7.52 9.33 16.55 o -11 3 1 1821.70 1743.68 90.43 o -10 3 1 2282.65 2213.78 137.17 o -9 3 1 3682.59 3622.38 99.44 o -8 3 1 516.77 485.07 14.85 o -7 3 1 599.94 521.61 22.07 o -6 3 1 4096.52 3875.68 117.82 o -5 3 1 3790.17 3460.61 94.01 o -4 3 1 24.14 31.40 4.67 o -3 3 1 516.56 508.53 51.36 o -2 3 1 124.22 124.33 4.24 o -1 3 1 12653.51 13603.36 389.57 o 0 3 1 18362.78 20408.84 215.78 o 1 3 1 14962.21 15440.93 126.32 o 2 3 1 1331.37 1433.34 23.37 o 3 3 1 6054.04 5912.95 113.42 o 4 3 1 42.96 72.55 5.09 o 5 3 1 1899.10 1833.79 39.50 o 6 3 1 309.38 302.56 10.61 o 7 3 1 1608.51 1491.68 45.01 o 8 3 1 4060.97 3816.93 171.29 o 9 3 1 364.62 350.51 26.31 o 10 3 1 1239.33 1238.20 53.91 o 11 3 1 1487.47 1425.46 88.30 o 12 3 1 1465.26 1528.13 61.55 o 13 3 1 329.13 296.18 18.25 o 14 3 1 69.10 72.13 21.21 o 15 3 1 119.37 106.92 19.52 o 16 3 1 54.89 48.37 22.49 o -17 4 1 22.11 36.49 19.09 o -16 4 1 20.45 18.67 28.85 o -15 4 1 28.87 22.91 23.76 o -14 4 1 41.72 29.70 35.64 o -13 4 1 218.13 218.52 19.09 o -12 4 1 59.32 64.07 16.55 o -11 4 1 498.29 485.46 27.58 o -10 4 1 1926.12 1838.92 59.87 o -9 4 1 279.99 302.12 16.12 o -8 4 1 1654.52 1520.50 57.75 o -7 4 1 3590.68 3597.19 86.71 o -6 4 1 1841.57 1774.04 46.72 o -5 4 1 1304.39 1269.63 31.85 o -4 4 1 62.87 58.98 5.09 o -3 4 1 3646.41 3666.37 52.33 o -2 4 1 5368.33 5700.97 50.29 o -1 4 1 881.47 1070.87 76.43 o 0 4 1 17410.15 19166.83 126.68 o 1 4 1 7274.35 7385.90 33.73 o 2 4 1 655.83 653.30 15.71 o 3 4 1 11566.22 12215.73 174.96 o 4 4 1 378.77 430.75 22.07 o 5 4 1 3309.24 3144.78 62.06 o 6 4 1 4728.97 4647.85 128.45 o 7 4 1 1117.56 1080.78 29.29 o 8 4 1 2628.89 2476.33 70.51 o 9 4 1 2656.93 2515.20 97.26 o 10 4 1 1049.11 986.40 72.58 o 11 4 1 96.07 107.77 18.67 o 12 4 1 346.15 375.10 30.98 o 13 4 1 370.23 409.47 39.04 o 14 4 1 183.10 182.45 22.49 o 15 4 1 24.21 -2.97 29.28 o 16 4 1 1.82 11.03 24.61 o -16 5 1 1.46 -4.67 21.64 o -15 5 1 38.28 51.76 22.06 o -14 5 1 468.07 506.66 40.31 o -13 5 1 680.05 708.27 37.77 o -12 5 1 122.64 113.29 10.18 o -11 5 1 951.31 937.12 53.48 o -10 5 1 389.86 342.44 19.10 o -9 5 1 8394.94 8308.03 346.52 o -8 5 1 2662.74 2808.99 172.46 o -7 5 1 156.88 156.99 17.82 o -6 5 1 6038.85 5781.71 130.23 o -5 5 1 1042.53 812.12 20.38 o -4 5 1 73.21 95.89 17.40 o -3 5 1 37.59 48.37 5.94 o -2 5 1 1023.00 1028.34 20.80 o -1 5 1 31544.02 32222.06 1463.61 o 0 5 1 2276.35 2311.49 172.12 o 1 5 1 7.78 5.94 8.91 o 2 5 1 1041.01 1310.24 29.30 o 3 5 1 2208.30 1911.88 17.42 o 4 5 1 786.88 910.49 27.59 o 5 5 1 2498.63 2862.11 59.05 o 6 5 1 248.34 238.90 16.55 o 7 5 1 10337.95 9918.76 439.42 o 8 5 1 816.44 741.46 26.74 o 9 5 1 650.90 640.82 28.86 o 10 5 1 61.88 60.25 17.82 o 11 5 1 1475.01 1463.20 78.95 o 12 5 1 431.24 451.92 45.83 o 13 5 1 0.48 -21.21 21.64 o 14 5 1 138.17 130.26 22.06 o 15 5 1 424.97 419.23 40.74 o 16 5 1 17.13 31.82 28.43 o -16 6 1 126.03 132.80 21.64 o -15 6 1 390.29 388.26 32.25 o -14 6 1 16.37 13.58 20.37 o -13 6 1 7.67 15.70 19.09 o -12 6 1 172.03 182.45 20.37 o -11 6 1 998.67 946.03 48.38 o -10 6 1 695.75 681.98 36.50 o -9 6 1 9.54 22.91 11.03 o -8 6 1 752.91 728.71 25.04 o -7 6 1 5617.37 5244.64 175.66 o -6 6 1 793.61 808.98 36.93 o -5 6 1 45.40 55.16 8.91 o -4 6 1 45.66 61.95 8.06 o -3 6 1 4871.54 4642.64 107.64 o -2 6 1 21.45 23.76 7.64 o -1 6 1 196.29 2.12 131.97 o 0 6 1 113.31 132.38 8.49 o 1 6 1 23280.62 23565.76 140.67 o 2 6 1 458.05 646.77 13.16 o 3 6 1 2392.24 2458.52 51.83 o 4 6 1 233.71 247.81 10.61 o 5 6 1 1607.34 1315.42 33.54 o 6 6 1 682.22 640.43 17.40 o 7 6 1 3155.37 3136.96 81.99 o 8 6 1 3.93 2.55 19.09 o 9 6 1 2828.16 2672.28 96.41 o 10 6 1 1860.35 1891.78 97.65 o 11 6 1 210.68 208.76 16.12 o 12 6 1 121.57 128.56 15.70 o 13 6 1 924.65 983.74 83.18 o 14 6 1 5.12 28.00 25.46 o 15 6 1 3.27 -18.24 33.09 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