#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180956 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203676.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_2203676_Fobs loop_ _publ_author_name 'Lu, Liping' 'Qin, Shidong' 'Yang, Pin' 'Zhu, Miaoli' _publ_section_title ; Chlorobis(1,10-phenanthroline)copper(II) chloride methanol solvate 4.5-hydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m574 _journal_page_last m576 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.714 _cell_angle_gamma 90.000 _cell_length_a 23.3867 _cell_length_b 30.4182 _cell_length_c 7.3816 _exptl_crystal_F_000 2512.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file wn6237Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zml193-1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 676.96 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 227355.27 237850.09 1178.19 o 4 0 0 76944.67 99190.68 753.82 o 6 0 0 1109.98 987.63 321.66 o 10 0 0 343.06 194.12 23.44 o 12 0 0 635.78 731.47 69.40 o 14 0 0 22191.34 18506.12 770.85 o 16 0 0 7771.60 8572.23 521.40 o 18 0 0 26146.37 29335.59 1150.65 o 20 0 0 7637.16 8485.02 558.92 o 22 0 0 4201.36 4842.69 361.98 o 24 0 0 392.47 309.47 51.58 o 26 0 0 314.24 285.08 59.08 o 3 1 0 11215.61 10482.84 155.92 o 5 1 0 6513.51 7008.92 142.09 o 7 1 0 20073.62 16679.91 465.63 o 9 1 0 29980.57 29447.20 564.53 o 11 1 0 5379.10 4892.62 221.77 o 13 1 0 11658.58 12804.01 431.36 o 15 1 0 440.62 247.18 94.92 o 17 1 0 428.37 649.26 26.85 o 19 1 0 162.95 556.48 101.75 o 21 1 0 1.85 329.25 130.82 o 25 1 0 630.22 619.19 186.15 o 27 1 0 312.29 174.14 45.74 o 0 2 0 665.24 1182.53 72.68 o 4 2 0 1309.54 1868.39 85.96 o 6 2 0 22683.92 19489.41 221.38 o 8 2 0 27638.40 23175.79 277.61 o 10 2 0 20772.47 20911.48 317.50 o 12 2 0 3744.03 3647.45 237.51 o 14 2 0 858.78 953.92 232.26 o 16 2 0 1235.98 2223.46 230.69 o 18 2 0 948.73 1617.39 124.26 o 20 2 0 249.56 504.98 32.11 o 22 2 0 139.39 478.27 50.64 o 24 2 0 126.42 245.98 37.73 o 26 2 0 123.11 45.95 41.78 o 1 3 0 6650.95 4739.30 194.10 o 3 3 0 22471.73 21135.52 574.63 o 7 3 0 87473.61 74379.20 523.78 o 9 3 0 13987.71 12792.79 360.18 o 11 3 0 327.84 99.73 38.60 o 13 3 0 2321.01 1225.40 437.50 o 15 3 0 5.42 36.10 19.22 o 17 3 0 17.12 365.90 172.08 o 19 3 0 536.53 818.33 46.42 o 21 3 0 788.64 1355.18 68.99 o 23 3 0 288.87 548.92 143.95 o 25 3 0 54.93 56.89 38.75 o 27 3 0 145.59 56.27 45.42 o 4 4 0 44612.75 45645.32 665.81 o 6 4 0 18592.82 13624.52 200.51 o 8 4 0 425.25 278.32 72.28 o 10 4 0 5530.82 4579.26 369.77 o 12 4 0 3246.17 3424.57 586.01 o 14 4 0 11382.33 9584.89 1553.48 o 16 4 0 15122.11 18178.88 576.57 o 18 4 0 6227.63 9174.80 467.95 o 20 4 0 1016.13 1744.05 153.33 o 22 4 0 23.91 20.99 52.52 o 24 4 0 641.25 516.93 91.43 o 26 4 0 72.56 13.54 40.74 o 3 5 0 842.13 910.01 40.64 o 5 5 0 59412.66 56098.57 365.11 o 7 5 0 346.32 833.29 108.26 o 9 5 0 22183.23 17346.98 513.83 o 11 5 0 3779.02 3675.47 577.49 o 13 5 0 1408.55 937.06 196.01 o 15 5 0 4613.69 5259.50 255.95 o 17 5 0 1353.45 1919.52 118.92 o 19 5 0 267.46 586.40 74.08 o 21 5 0 76.43 193.15 56.74 o 23 5 0 888.99 1008.24 86.28 o 25 5 0 856.94 1019.68 210.53 o 27 5 0 829.99 929.26 294.46 o 4 6 0 11546.46 10963.54 276.55 o 10 6 0 3216.83 2512.46 367.55 o 12 6 0 817.14 847.93 216.80 o 14 6 0 164.46 285.47 64.71 o 16 6 0 4.14 430.78 205.37 o 20 6 0 550.64 922.08 77.84 o 22 6 0 262.99 961.30 71.74 o 24 6 0 31.61 34.77 36.45 o 26 6 0 219.15 88.48 41.25 o 1 7 0 1330.39 708.87 58.47 o 3 7 0 54080.59 54926.02 473.33 o 5 7 0 2201.22 2303.63 67.94 o 7 7 0 76189.45 74060.06 1396.75 o 9 7 0 18761.57 18618.98 299.37 o 11 7 0 30995.08 34302.08 1209.51 o 13 7 0 26.57 199.90 83.96 o 15 7 0 2102.72 2348.16 126.44 o 17 7 0 324.90 574.29 30.95 o 19 7 0 2611.98 3097.76 166.49 o 21 7 0 2208.51 3014.61 170.50 o 23 7 0 7.88 104.49 44.08 o 25 7 0 5.12 54.70 39.77 o 27 7 0 1.88 21.20 45.74 o 0 8 0 3417.71 4827.10 301.03 o 2 8 0 52850.41 49294.99 1181.63 o 4 8 0 16625.82 12999.10 205.34 o 6 8 0 3298.86 3716.71 126.07 o 8 8 0 2301.08 1729.04 78.78 o 10 8 0 492.65 523.16 139.72 o 12 8 0 4087.21 3092.29 579.01 o 14 8 0 6022.53 4855.21 409.34 o 16 8 0 13496.55 14067.99 508.84 o 18 8 0 11912.46 15650.14 566.10 o 20 8 0 4485.86 5691.74 303.58 o 22 8 0 2305.13 3248.64 251.32 o 24 8 0 6.74 67.89 37.12 o 26 8 0 37.34 91.44 59.08 o 3 9 0 267.38 391.32 59.15 o 5 9 0 128.36 75.32 25.04 o 7 9 0 19683.21 19483.12 379.44 o 9 9 0 30901.69 33411.19 456.91 o 11 9 0 49857.02 54516.03 620.45 o 13 9 0 4845.07 5160.71 243.61 o 15 9 0 4679.42 5540.62 276.01 o 17 9 0 143.29 360.64 142.07 o 19 9 0 632.28 861.38 102.69 o 21 9 0 367.84 259.42 30.12 o 23 9 0 762.71 911.59 53.45 o 25 9 0 752.37 941.29 112.53 o 0 10 0 37227.79 38473.62 979.51 o 2 10 0 8680.40 8616.87 248.38 o 4 10 0 371.04 611.49 29.07 o 6 10 0 2693.19 2912.04 84.51 o 10 10 0 3148.91 3613.50 286.63 o 12 10 0 812.84 650.99 207.29 o 16 10 0 390.06 536.18 37.51 o 18 10 0 15.80 99.59 35.17 o 20 10 0 987.53 1048.45 120.04 o 22 10 0 323.52 802.43 153.33 o 24 10 0 155.90 151.42 104.09 o 26 10 0 86.97 65.13 56.27 o 3 11 0 8075.94 10283.20 592.72 o 5 11 0 885.31 554.52 33.97 o 7 11 0 1712.63 905.43 123.45 o 9 11 0 37.94 35.21 20.88 o 11 11 0 2809.83 1950.84 299.00 o 13 11 0 471.18 766.83 71.74 o 15 11 0 481.64 833.71 31.51 o 17 11 0 4339.11 5170.73 266.37 o 19 11 0 2484.97 2709.46 394.34 o 21 11 0 31.63 203.35 95.18 o 23 11 0 46.15 0.00 34.46 o 25 11 0 157.71 214.01 76.43 o 0 12 0 137.16 66.67 27.20 o 2 12 0 53097.84 49567.37 532.09 o 4 12 0 13413.68 13061.88 382.11 o 6 12 0 1513.92 1422.63 80.94 o 8 12 0 7733.54 7775.12 189.85 o 10 12 0 476.56 298.83 59.16 o 12 12 0 23.18 46.10 30.01 o 14 12 0 3726.67 3837.53 196.60 o 16 12 0 2059.72 2360.60 194.12 o 18 12 0 81.74 304.04 52.98 o 20 12 0 1992.85 2232.42 298.21 o 22 12 0 3009.92 3912.41 608.62 o 24 12 0 1357.34 1259.31 595.02 o 26 12 0 303.51 95.93 43.04 o 1 13 0 51.73 94.67 16.65 o 5 13 0 20746.93 23202.20 380.62 o 7 13 0 16749.85 15820.55 292.41 o 9 13 0 2974.47 2570.46 146.18 o 11 13 0 12491.98 11261.04 411.62 o 13 13 0 7997.77 8074.27 321.28 o 15 13 0 10366.04 10269.44 590.80 o 17 13 0 7444.81 8027.44 354.61 o 19 13 0 2147.51 2187.83 134.61 o 21 13 0 0.57 58.70 31.14 o 23 13 0 300.70 647.69 321.19 o 25 13 0 712.76 948.41 444.98 o 0 14 0 3448.23 3430.31 162.83 o 2 14 0 802.05 760.52 92.45 o 4 14 0 4960.97 5646.28 271.82 o 6 14 0 1101.06 781.41 74.58 o 8 14 0 17.48 72.72 32.63 o 10 14 0 9618.75 8250.75 499.06 o 14 14 0 442.23 557.39 32.82 o 16 14 0 1276.15 1136.58 39.08 o 18 14 0 1000.50 1073.27 40.79 o 20 14 0 1202.79 1676.33 216.63 o 22 14 0 692.92 867.32 55.80 o 24 14 0 1334.29 1292.12 381.21 o 5 15 0 7442.25 6193.64 180.35 o 7 15 0 3747.85 4812.17 155.66 o 9 15 0 1835.65 1451.30 148.89 o 11 15 0 837.52 1146.35 274.44 o 13 15 0 101.50 438.92 115.35 o 19 15 0 239.30 330.94 44.54 o 21 15 0 145.17 247.86 85.81 o 23 15 0 66.50 33.13 45.01 o 25 15 0 13.44 119.78 92.84 o 2 16 0 88.58 235.98 28.12 o 4 16 0 6209.20 4685.25 241.88 o 6 16 0 2059.03 2909.04 122.23 o 8 16 0 1781.92 1059.10 109.27 o 10 16 0 168.99 363.67 120.73 o 12 16 0 182.34 408.56 54.86 o 16 16 0 518.99 643.72 54.86 o 18 16 0 564.54 1244.44 57.20 o 20 16 0 1032.47 1218.94 50.60 o 22 16 0 1029.61 1134.73 303.84 o 24 16 0 660.80 950.85 479.20 o 1 17 0 2.53 18.43 8.12 o 3 17 0 1738.10 2562.07 121.69 o 5 17 0 1844.09 1862.98 80.54 o 7 17 0 6587.05 8632.49 230.06 o 9 17 0 5336.43 4436.14 163.79 o 11 17 0 4086.11 4087.74 205.54 o 13 17 0 2232.90 2100.50 119.01 o 15 17 0 862.35 1304.94 46.32 o 17 17 0 3709.56 4525.83 362.92 o 19 17 0 1134.21 1686.46 135.04 o 21 17 0 0.46 0.00 32.78 o 23 17 0 252.75 461.30 242.88 o 0 18 0 999.53 575.49 29.90 o 2 18 0 151.26 186.07 38.71 o 4 18 0 134.72 62.16 16.30 o 6 18 0 1280.91 1560.40 64.51 o 8 18 0 1871.56 1548.03 232.07 o 10 18 0 270.94 454.23 101.65 o 12 18 0 495.78 650.89 162.70 o 14 18 0 260.37 521.80 65.64 o 16 18 0 25.58 440.29 209.12 o 18 18 0 125.27 418.05 151.92 o 20 18 0 609.57 907.16 141.14 o 22 18 0 947.16 820.38 331.97 o 1 19 0 2216.26 1915.30 131.97 o 3 19 0 362.94 694.87 102.07 o 5 19 0 2570.63 2796.04 125.48 o 7 19 0 1656.82 1940.89 119.47 o 9 19 0 102.19 268.06 83.11 o 13 19 0 2626.66 2126.17 143.95 o 15 19 0 2836.56 3474.62 178.36 o 17 19 0 1657.13 2114.27 122.85 o 19 19 0 531.42 497.95 177.24 o 21 19 0 4.84 55.44 43.61 o 23 19 0 0.37 22.04 39.79 o 0 20 0 708.91 322.12 72.68 o 2 20 0 224.06 69.04 28.29 o 4 20 0 2904.26 2229.19 186.28 o 6 20 0 4136.42 4640.93 263.00 o 8 20 0 2874.97 2714.59 191.34 o 10 20 0 365.41 519.97 46.96 o 12 20 0 259.77 320.44 127.07 o 14 20 0 735.34 797.32 59.08 o 16 20 0 272.06 432.41 30.12 o 18 20 0 132.64 225.51 29.46 o 20 20 0 526.98 819.24 150.98 o 22 20 0 800.03 906.36 197.87 o 3 21 0 1492.62 2083.48 128.48 o 5 21 0 2186.57 1821.88 138.95 o 7 21 0 3941.73 3892.99 222.26 o 9 21 0 3179.67 3363.60 226.45 o 11 21 0 4754.23 3748.31 210.53 o 13 21 0 11429.03 13559.52 709.43 o 15 21 0 3882.42 4251.00 210.79 o 17 21 0 50.45 111.11 27.83 o 19 21 0 73.94 27.75 37.51 o 21 21 0 5.07 76.92 61.89 o 0 22 0 2336.70 1764.36 100.78 o 2 22 0 4143.84 5446.67 250.00 o 4 22 0 2984.69 1993.20 147.15 o 6 22 0 1170.50 2178.93 236.06 o 8 22 0 504.61 552.27 127.75 o 10 22 0 291.00 263.18 21.30 o 12 22 0 311.99 530.43 76.43 o 14 22 0 157.70 201.26 25.52 o 16 22 0 2731.76 3659.18 191.22 o 18 22 0 3750.84 4856.25 333.85 o 20 22 0 1512.99 1840.49 99.77 o 1 23 0 285.11 505.15 105.17 o 3 23 0 633.34 833.96 109.50 o 5 23 0 6858.46 6321.21 325.80 o 7 23 0 6238.69 7404.26 371.42 o 9 23 0 1050.49 613.98 134.47 o 11 23 0 96.21 323.65 24.29 o 13 23 0 20.66 250.91 43.14 o 15 23 0 40.10 32.02 27.16 o 17 23 0 0.21 96.40 64.24 o 19 23 0 230.12 281.33 162.24 o 21 23 0 5.84 64.75 53.92 o 2 24 0 27.97 226.02 82.44 o 6 24 0 97.53 291.25 121.25 o 8 24 0 297.12 447.36 119.52 o 10 24 0 100.47 60.98 23.48 o 12 24 0 57.08 49.90 24.86 o 14 24 0 104.92 63.30 27.19 o 16 24 0 268.29 293.32 85.34 o 18 24 0 402.86 554.73 300.09 o 20 24 0 512.70 785.23 371.36 o 3 25 0 129.59 147.69 42.10 o 5 25 0 76.64 162.79 56.05 o 7 25 0 118.28 404.74 139.04 o 9 25 0 733.95 950.06 127.74 o 11 25 0 2148.02 2342.98 118.29 o 13 25 0 1346.18 1809.18 291.65 o 15 25 0 1051.45 829.62 43.14 o 17 25 0 576.34 773.17 268.20 o 19 25 0 24.22 5.63 38.46 o 0 26 0 8122.96 7921.02 445.91 o 2 26 0 5744.15 8885.01 278.74 o 4 26 0 791.11 1041.41 94.21 o 6 26 0 459.26 661.02 106.56 o 8 26 0 87.64 270.13 74.58 o 10 26 0 172.75 400.67 189.90 o 12 26 0 502.05 352.08 42.20 o 14 26 0 474.79 590.12 54.86 o 16 26 0 676.62 400.91 134.10 o 18 26 0 911.59 1024.66 557.04 o 1 27 0 662.64 745.48 137.12 o 3 27 0 566.49 588.48 119.79 o 5 27 0 166.03 234.36 97.24 o 7 27 0 143.94 89.59 34.38 o 9 27 0 159.52 359.64 79.90 o 11 27 0 257.87 339.15 111.60 o 13 27 0 408.21 271.44 80.18 o 15 27 0 2.12 19.22 31.83 o 17 27 0 76.96 85.29 49.70 o 0 28 0 81.06 177.83 111.13 o 2 28 0 165.37 240.62 69.46 o 4 28 0 1052.57 776.60 174.03 o 6 28 0 548.78 572.23 145.24 o 8 28 0 199.17 367.33 108.37 o 10 28 0 15.49 9.85 28.51 o 12 28 0 17.34 71.05 30.12 o 14 28 0 11.16 17.35 31.83 o 16 28 0 100.89 77.13 70.80 o 1 29 0 779.89 1062.20 93.94 o 3 29 0 1159.98 1284.78 118.31 o 5 29 0 1461.06 1930.69 129.13 o 7 29 0 1885.22 1636.76 257.76 o 9 29 0 1269.30 1330.96 118.63 o 11 29 0 565.32 560.28 111.60 o 13 29 0 437.80 468.97 60.96 o 15 29 0 368.51 291.01 49.70 o 0 30 0 12468.93 17645.97 992.17 o 2 30 0 8429.62 9949.32 309.65 o 4 30 0 3425.44 3720.61 317.67 o 6 30 0 1275.54 872.08 205.62 o 8 30 0 0.97 13.60 22.90 o 10 30 0 32.77 70.66 32.16 o 12 30 0 160.34 87.90 33.14 o 14 30 0 826.73 1021.38 309.47 o 1 31 0 11.64 19.68 18.99 o 3 31 0 49.21 13.89 19.07 o 5 31 0 603.00 834.46 155.80 o 7 31 0 826.62 807.83 158.39 o 9 31 0 797.25 593.12 163.64 o 11 31 0 176.47 97.73 32.78 o 13 31 0 5.27 21.60 35.43 o 0 32 0 3361.77 3978.62 459.51 o 2 32 0 1018.18 942.64 93.48 o 4 32 0 22.17 12.70 20.78 o 6 32 0 0.84 0.00 20.58 o 8 32 0 22.37 34.93 34.81 o 10 32 0 169.63 215.00 71.74 o 12 32 0 428.40 295.31 169.27 o 1 33 0 114.17 107.75 23.38 o 3 33 0 297.91 263.65 88.70 o 5 33 0 748.99 571.35 89.20 o 7 33 0 1298.85 1285.75 79.59 o 9 33 0 1095.18 708.19 388.24 o 11 33 0 371.07 273.64 180.52 o 0 34 0 715.88 894.16 574.86 o 2 34 0 976.12 1085.04 124.00 o 4 34 0 1055.73 847.74 179.21 o 6 34 0 231.54 190.98 27.59 o 8 34 0 8.90 31.62 36.80 o 1 35 0 14.56 10.45 24.03 o 3 35 0 534.87 405.78 127.43 o 5 35 0 731.10 787.67 217.93 o 7 35 0 353.28 382.62 247.10 o 0 36 0 3.88 1.10 34.91 o 2 36 0 5.51 0.00 25.24 o -27 1 1 235.86 351.85 45.42 o -25 1 1 215.64 138.23 39.06 o -23 1 1 1388.76 2197.82 92.17 o -21 1 1 3313.37 3309.66 472.64 o -19 1 1 1256.68 1640.62 85.87 o -17 1 1 4469.40 4379.70 799.96 o -15 1 1 524.11 886.66 192.86 o -13 1 1 162.82 302.81 89.50 o -11 1 1 396.41 642.28 45.51 o -9 1 1 1644.10 2251.42 103.36 o -5 1 1 40740.35 32199.13 357.81 o -1 1 1 26382.53 36119.54 598.77 o 1 1 1 23384.12 31315.62 760.46 o 7 1 1 25854.48 23609.18 250.31 o 9 1 1 20180.44 17257.29 304.33 o 11 1 1 15042.17 16507.85 329.77 o 13 1 1 6447.12 7866.37 228.49 o 17 1 1 401.52 1007.72 799.28 o 19 1 1 1280.99 1574.66 242.45 o 21 1 1 509.84 691.87 90.50 o 23 1 1 2389.22 3480.43 309.47 o 25 1 1 1618.71 1230.73 154.26 o -26 2 1 1232.53 1680.65 79.57 o -24 2 1 93.68 282.35 60.02 o -22 2 1 187.26 201.95 35.64 o -20 2 1 1639.56 2661.27 147.83 o -18 2 1 2125.24 2351.64 642.40 o -16 2 1 1213.91 1631.48 307.96 o -14 2 1 1741.90 1578.54 209.70 o -12 2 1 8181.11 7703.32 238.59 o -8 2 1 62.06 71.17 17.04 o -4 2 1 34970.14 32047.20 333.27 o -2 2 1 48040.11 64737.28 725.13 o 0 2 1 69293.74 64291.50 492.70 o 2 2 1 8035.36 7108.88 129.39 o 4 2 1 11089.58 13047.24 158.96 o 6 2 1 27144.11 25182.68 577.53 o 8 2 1 269.44 252.09 60.75 o 10 2 1 13707.59 13568.04 281.15 o 12 2 1 14960.25 12349.88 1082.11 o 14 2 1 17813.07 21044.29 429.01 o 16 2 1 22526.07 25937.71 820.26 o 18 2 1 13984.42 15167.73 390.54 o 20 2 1 2953.72 4296.50 238.39 o 22 2 1 701.77 656.89 63.30 o 24 2 1 281.89 184.46 71.74 o 26 2 1 57.34 22.07 44.73 o -27 3 1 284.63 265.79 45.08 o -25 3 1 0.50 0.00 39.35 o -23 3 1 1619.83 1997.48 327.75 o -21 3 1 2511.70 3169.05 187.33 o -19 3 1 2609.40 3090.35 200.68 o -17 3 1 5392.62 6509.93 312.15 o -15 3 1 931.59 1029.53 143.86 o -13 3 1 25426.36 26891.40 548.25 o -11 3 1 1142.30 1122.80 263.41 o -9 3 1 14991.84 13937.79 296.61 o -7 3 1 17045.71 17367.89 340.78 o -5 3 1 983.85 880.14 44.50 o -3 3 1 788.05 509.88 35.52 o -1 3 1 7.90 11.69 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