#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:20:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181006 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/86/2208679.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_2208679_Fobs loop_ _publ_author_name 'Billetter, Heinrich' 'Pantenburg, Ingo' 'Ruschewitz, Uwe' _publ_section_title ; Copper(II) chlorofumarate trihydrate ; _journal_coeditor_code NG2016 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m881 _journal_page_last m883 _journal_volume 62 _journal_year 2006 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.751 _cell_angle_gamma 90.000 _cell_length_a 14.8494 _cell_length_b 7.1407 _cell_length_c 8.7237 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.7571 _cod_data_source_file ng2016Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cu1tt in C 2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.14 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 171.64 130.39 25.66 o 4 0 0 18484.28 18122.67 242.71 o 6 0 0 20574.06 21327.39 300.52 o 8 0 0 722.59 773.13 19.38 o 10 0 0 460.69 473.43 14.58 o 12 0 0 9566.90 10158.86 227.34 o 14 0 0 87.42 112.83 14.90 o 16 0 0 2471.49 2477.48 53.17 o 1 1 0 11627.43 11550.08 87.06 o 3 1 0 715.24 804.65 18.80 o 5 1 0 7640.88 7685.96 94.96 o 7 1 0 7533.24 7431.88 58.36 o 9 1 0 3607.56 3725.23 40.04 o 11 1 0 3419.05 3501.56 44.67 o 13 1 0 69.13 75.90 10.49 o 15 1 0 127.44 125.18 11.71 o 17 1 0 948.29 1007.07 22.45 o 2 2 0 1188.82 1273.80 20.14 o 4 2 0 3827.42 3550.20 48.69 o 6 2 0 4504.21 4345.33 109.21 o 8 2 0 317.36 343.46 13.59 o 10 2 0 49.71 53.11 10.36 o 12 2 0 4979.83 5246.87 73.72 o 14 2 0 59.16 64.87 12.00 o 16 2 0 1556.77 1636.22 33.65 o 1 3 0 11410.35 10864.83 112.49 o 3 3 0 388.33 435.49 13.02 o 5 3 0 8573.52 8286.06 169.67 o 7 3 0 5457.61 5514.71 100.37 o 9 3 0 1948.19 2040.57 29.68 o 11 3 0 3255.07 3409.99 48.33 o 13 3 0 122.42 142.11 12.75 o 15 3 0 118.48 96.22 12.63 o 17 3 0 903.69 863.50 17.44 o 0 4 0 38472.82 41122.93 743.37 o 2 4 0 634.20 520.13 12.61 o 4 4 0 5425.39 5418.18 65.84 o 6 4 0 6727.50 6573.44 108.08 o 8 4 0 584.84 548.47 12.88 o 10 4 0 775.79 785.84 16.92 o 12 4 0 3509.25 3685.40 68.31 o 14 4 0 47.90 89.86 12.54 o 16 4 0 1099.42 1035.30 35.66 o 1 5 0 1657.17 1624.97 13.39 o 3 5 0 62.31 86.55 11.49 o 5 5 0 1824.56 1776.28 31.25 o 7 5 0 1180.42 1283.38 22.18 o 9 5 0 554.08 555.19 11.35 o 11 5 0 1281.39 1377.64 37.92 o 13 5 0 40.35 35.55 13.35 o 15 5 0 79.99 86.87 12.29 o 0 6 0 5861.92 5865.14 107.32 o 2 6 0 223.32 268.94 11.36 o 4 6 0 1098.57 1147.57 21.10 o 6 6 0 1444.70 1472.15 32.85 o 8 6 0 228.52 229.10 14.23 o 10 6 0 316.23 335.81 19.05 o 12 6 0 979.53 914.20 37.70 o 1 7 0 1846.30 1862.17 24.37 o 3 7 0 43.68 55.06 11.10 o 5 7 0 1735.61 1819.01 49.25 o 7 7 0 926.61 947.75 17.66 o 9 7 0 206.70 223.71 13.14 o 11 7 0 980.75 1012.12 41.99 o 0 8 0 2035.30 1738.41 60.93 o 2 8 0 201.66 270.60 12.22 o 4 8 0 518.96 508.26 13.01 o 6 8 0 897.44 960.99 46.66 o 8 8 0 88.94 92.85 16.43 o 1 9 0 192.91 177.59 13.15 o 3 9 0 9.71 4.69 13.15 o 5 9 0 210.58 189.98 14.27 o -18 0 1 838.42 838.94 20.53 o -16 0 1 662.59 687.80 17.11 o -14 0 1 23.12 29.52 17.43 o -12 0 1 9.97 27.31 12.12 o -10 0 1 7180.20 7167.86 129.30 o -8 0 1 5478.85 5785.98 101.05 o -6 0 1 26533.98 27988.98 433.35 o -4 0 1 21026.39 22137.39 336.75 o -2 0 1 2738.63 2205.78 34.75 o 0 0 1 9658.56 9426.70 387.91 o 2 0 1 12857.28 13505.92 385.01 o 4 0 1 2530.10 2577.59 73.64 o 6 0 1 19138.67 19989.42 468.66 o 8 0 1 6944.37 6667.04 168.75 o 10 0 1 2536.12 2625.80 79.24 o 12 0 1 6034.66 6257.48 191.47 o 14 0 1 591.84 544.62 18.14 o 16 0 1 18.00 37.83 18.69 o -17 1 1 71.68 63.61 12.58 o -15 1 1 998.20 1146.64 17.44 o -13 1 1 19.48 39.35 11.79 o -11 1 1 2921.21 2884.25 42.47 o -9 1 1 44.23 65.59 11.26 o -7 1 1 1293.82 1207.10 14.25 o -5 1 1 2940.47 2490.09 23.65 o -3 1 1 139.89 115.40 16.54 o -1 1 1 2270.08 2404.21 25.20 o 1 1 1 21119.34 22372.67 243.19 o 3 1 1 12.40 22.45 15.65 o 5 1 1 13533.35 14113.85 232.29 o 7 1 1 2221.79 2144.94 26.57 o 9 1 1 782.26 757.97 12.32 o 11 1 1 3872.95 4032.08 73.98 o 13 1 1 2558.86 2757.51 46.14 o 15 1 1 27.00 49.77 11.68 o 17 1 1 1560.05 1371.06 31.95 o -18 2 1 585.11 517.63 19.08 o -16 2 1 323.77 317.70 12.64 o -14 2 1 19.07 25.45 12.43 o -12 2 1 26.05 29.08 10.75 o -10 2 1 2500.79 2503.60 32.38 o -8 2 1 2956.15 3031.38 38.95 o -6 2 1 7948.95 8215.98 138.18 o -4 2 1 1972.88 1854.21 31.99 o -2 2 1 982.48 827.54 17.38 o 0 2 1 57.30 128.59 14.59 o 2 2 1 818.59 736.16 15.94 o 4 2 1 2744.09 2904.35 47.42 o 6 2 1 4701.02 4681.80 89.59 o 8 2 1 2654.07 2637.39 39.61 o 10 2 1 1333.68 1406.77 24.35 o 12 2 1 2908.88 3031.13 40.41 o 14 2 1 537.92 563.65 12.59 o 16 2 1 17.63 19.77 13.45 o -17 3 1 128.51 118.76 16.55 o -15 3 1 709.20 770.43 30.99 o -13 3 1 28.44 40.32 11.26 o -11 3 1 2638.88 2839.50 95.18 o -9 3 1 205.59 217.85 11.27 o -7 3 1 996.32 920.87 16.28 o -5 3 1 5728.64 5481.83 79.46 o -3 3 1 748.84 574.47 12.38 o -1 3 1 3225.78 2993.72 26.62 o 1 3 1 20116.95 19719.36 214.44 o 3 3 1 43.41 55.50 12.12 o 5 3 1 9096.49 9034.62 130.06 o 7 3 1 3374.11 3277.23 51.63 o 9 3 1 386.11 401.32 13.79 o 11 3 1 2999.30 3068.82 36.55 o 13 3 1 2156.01 2257.06 29.33 o 15 3 1 24.52 23.80 15.00 o -16 4 1 424.41 348.56 14.73 o -14 4 1 19.70 29.59 12.11 o -12 4 1 186.63 191.82 13.94 o -10 4 1 2861.60 3025.15 72.30 o -8 4 1 1448.58 1537.08 19.31 o -6 4 1 7808.26 8147.93 131.97 o -4 4 1 5663.68 5469.31 67.00 o -2 4 1 176.59 193.10 11.99 o 0 4 1 4406.59 4038.33 39.91 o 2 4 1 4379.71 4193.15 42.10 o 4 4 1 79.25 98.66 12.70 o 6 4 1 6095.50 6274.70 101.52 o 8 4 1 2607.47 2768.09 30.26 o 10 4 1 1147.40 1250.64 21.93 o 12 4 1 2508.77 2712.06 52.16 o 14 4 1 54.32 61.95 12.21 o -15 5 1 262.88 271.33 21.08 o -13 5 1 3.80 14.66 14.29 o -11 5 1 832.37 919.74 17.53 o -9 5 1 65.49 57.38 12.44 o -7 5 1 207.54 202.30 12.98 o -5 5 1 1231.10 1304.02 15.32 o -3 5 1 32.28 47.64 12.77 o -1 5 1 429.79 401.04 11.62 o 1 5 1 3724.02 3709.25 36.01 o 3 5 1 7.21 2.50 12.33 o 5 5 1 1998.50 2065.70 30.39 o 7 5 1 1061.50 1079.18 20.54 o 9 5 1 43.68 48.76 11.74 o 11 5 1 1144.55 1173.17 25.63 o 13 5 1 824.97 797.65 28.11 o -14 6 1 19.66 31.79 14.62 o -12 6 1 134.85 147.38 12.85 o -10 6 1 752.29 869.83 21.57 o -8 6 1 293.77 288.07 12.29 o -6 6 1 1585.48 1627.59 38.56 o -4 6 1 1030.41 1082.18 20.68 o -2 6 1 13.06 25.25 10.95 o 0 6 1 801.04 807.76 11.71 o 2 6 1 828.61 868.45 15.37 o 4 6 1 1.79 -0.09 9.80 o 6 6 1 1121.88 1163.31 23.47 o 8 6 1 617.76 657.60 17.55 o 10 6 1 277.09 287.00 13.09 o 12 6 1 735.28 742.75 28.73 o -11 7 1 678.11 662.04 24.47 o -9 7 1 205.12 216.07 13.84 o -7 7 1 272.23 289.60 17.86 o -5 7 1 1706.01 1737.63 37.92 o -3 7 1 186.63 227.77 10.88 o -1 7 1 742.19 792.12 14.77 o 1 7 1 3008.02 3014.45 57.98 o 3 7 1 40.52 60.73 12.48 o 5 7 1 1379.00 1454.73 57.60 o 7 7 1 1285.57 1320.93 34.28 o 9 7 1 18.76 10.91 12.09 o 11 7 1 798.78 695.73 35.65 o -10 8 1 477.76 494.08 22.43 o -8 8 1 82.56 54.96 17.25 o -6 8 1 678.28 560.36 17.31 o -4 8 1 684.50 743.93 13.28 o -2 8 1 0.54 5.23 11.90 o 0 8 1 691.07 708.88 13.53 o 2 8 1 567.39 597.61 13.66 o 4 8 1 28.78 42.39 11.82 o 6 8 1 670.52 692.13 18.10 o 8 8 1 249.42 194.28 17.67 o -5 9 1 204.03 152.52 13.74 o -3 9 1 13.64 25.25 13.73 o -1 9 1 93.53 113.73 13.88 o 1 9 1 313.36 255.65 13.09 o 3 9 1 1.47 6.37 12.79 o -18 0 2 194.91 187.11 15.63 o -16 0 2 678.23 684.74 30.45 o -14 0 2 1808.84 1903.47 37.24 o -12 0 2 43.78 66.43 13.78 o -10 0 2 7078.34 6986.46 97.63 o -8 0 2 164.98 191.31 15.48 o -6 0 2 7.01 49.60 14.26 o -4 0 2 3110.97 2504.54 29.99 o -2 0 2 2570.46 2137.17 33.27 o 0 0 2 344.91 391.86 24.17 o 2 0 2 26102.01 26568.92 1148.32 o 4 0 2 1179.51 1342.96 36.34 o 6 0 2 9287.78 8900.00 244.12 o 8 0 2 19.65 31.87 16.83 o 10 0 2 19.59 40.43 13.68 o 12 0 2 470.67 495.62 17.65 o 14 0 2 2410.29 2552.09 103.97 o 16 0 2 158.91 158.18 18.06 o -17 1 2 2153.41 2207.13 16.38 o -15 1 2 29.79 42.31 10.69 o -13 1 2 4.76 26.24 11.14 o -11 1 2 706.10 729.64 12.90 o -9 1 2 618.00 545.89 12.80 o -7 1 2 2277.22 2105.18 15.34 o -5 1 2 15909.37 15981.83 83.47 o -3 1 2 698.48 601.07 17.96 o -1 1 2 533.29 461.73 19.60 o 1 1 2 2862.23 2569.36 51.12 o 3 1 2 1856.74 1725.13 35.44 o 5 1 2 99.14 125.74 13.30 o 7 1 2 4687.87 4983.87 100.58 o 9 1 2 749.75 693.11 16.70 o 11 1 2 493.59 529.82 16.14 o 13 1 2 1096.22 1161.08 25.81 o 15 1 2 5.12 7.12 11.79 o -18 2 2 164.62 186.71 13.53 o -16 2 2 361.61 375.39 14.46 o -14 2 2 1034.94 1142.09 12.40 o -12 2 2 3.13 5.31 11.00 o -10 2 2 2287.20 2267.41 32.44 o -8 2 2 698.13 780.52 13.21 o -6 2 2 368.45 482.11 13.09 o -4 2 2 792.18 917.28 14.69 o -2 2 2 136.85 99.57 15.71 o 0 2 2 1196.50 1311.43 17.63 o 2 2 2 3241.55 2702.67 26.43 o 4 2 2 1006.19 1057.78 22.02 o 6 2 2 2765.62 2625.53 59.70 o 8 2 2 473.46 492.72 12.49 o 10 2 2 16.03 16.92 10.46 o 12 2 2 119.49 126.26 10.76 o 14 2 2 1275.92 1318.31 38.01 o -17 3 2 1291.74 1297.97 76.29 o -15 3 2 155.32 151.02 13.14 o -13 3 2 6.98 8.94 11.30 o -11 3 2 754.50 723.05 24.90 o -9 3 2 1457.01 1465.49 26.20 o -7 3 2 744.21 718.95 12.67 o -5 3 2 11502.40 11156.20 168.02 o -3 3 2 2963.57 2580.69 35.84 o -1 3 2 635.47 577.91 14.78 o 1 3 2 5246.60 4721.56 41.78 o 3 3 2 2468.62 2335.91 37.69 o 5 3 2 11.68 15.84 13.13 o 7 3 2 4447.28 4531.72 58.97 o 9 3 2 694.90 684.99 13.35 o 11 3 2 369.23 381.07 11.77 o 13 3 2 1156.01 1233.87 27.18 o 15 3 2 0.29 9.38 13.66 o -16 4 2 465.33 476.60 18.72 o -14 4 2 865.32 874.68 28.73 o -12 4 2 45.34 68.49 10.46 o -10 4 2 2565.20 2650.19 63.27 o -8 4 2 82.54 67.53 11.30 o -6 4 2 285.06 246.57 11.49 o -4 4 2 1458.98 1346.89 18.63 o -2 4 2 904.81 851.74 12.62 o 0 4 2 1003.29 944.59 13.63 o 2 4 2 5817.26 5779.26 67.91 o 4 4 2 49.49 66.98 11.09 o 6 4 2 4197.02 4479.53 54.20 o 8 4 2 100.70 96.87 11.08 o 10 4 2 3.12 9.27 12.82 o 12 4 2 588.87 593.38 13.55 o 14 4 2 867.62 844.80 14.84 o -15 5 2 161.63 145.02 14.36 o -13 5 2 1.80 25.62 15.58 o -11 5 2 233.92 244.58 12.08 o -9 5 2 583.06 634.77 15.08 o -7 5 2 102.58 104.13 11.25 o -5 5 2 2058.62 2095.72 41.36 o -3 5 2 582.07 553.45 13.07 o -1 5 2 118.02 141.03 13.17 o 1 5 2 816.07 747.60 15.02 o 3 5 2 541.02 547.21 11.85 o 5 5 2 10.80 13.71 12.55 o 7 5 2 1165.80 1218.65 25.54 o 9 5 2 147.39 158.57 11.62 o 11 5 2 108.50 116.64 14.63 o 13 5 2 495.04 479.51 15.14 o -14 6 2 277.53 274.89 13.06 o -12 6 2 14.75 12.19 12.37 o -10 6 2 572.90 580.64 21.35 o -8 6 2 60.67 69.00 13.72 o -6 6 2 78.73 90.59 14.05 o -4 6 2 230.70 247.22 12.09 o -2 6 2 142.98 156.60 11.18 o 0 6 2 201.60 223.37 11.95 o 2 6 2 741.19 748.71 18.30 o 4 6 2 4.83 9.65 11.13 o 6 6 2 914.04 970.52 15.85 o 8 6 2 25.49 30.78 13.30 o 10 6 2 0.47 21.17 13.89 o 12 6 2 262.22 210.94 13.53 o -11 7 2 367.07 367.94 16.66 o -9 7 2 723.00 802.75 33.56 o -7 7 2 1.82 10.57 11.85 o -5 7 2 1679.13 1674.84 27.71 o -3 7 2 1027.34 1052.90 16.32 o -1 7 2 120.95 127.49 10.25 o 1 7 2 1558.22 1590.89 30.62 o 3 7 2 778.50 806.13 14.70 o 5 7 2 128.81 161.62 14.26 o 7 7 2 1154.45 1099.30 20.24 o 9 7 2 179.98 191.62 13.31 o -10 8 2 342.09 317.56 15.50 o -8 8 2 134.33 131.61 13.74 o -6 8 2 88.74 80.31 11.86 o -4 8 2 409.06 443.91 13.30 o -2 8 2 88.97 72.09 12.15 o 0 8 2 251.80 262.51 12.98 o 2 8 2 533.70 465.58 14.01 o 4 8 2 0.36 -7.41 13.50 o 6 8 2 516.88 448.03 27.24 o -5 9 2 195.64 128.22 15.04 o -3 9 2 120.92 111.69 13.79 o -1 9 2 9.80 12.13 13.91 o 1 9 2 163.39 143.72 12.30 o 3 9 2 90.94 73.75 15.41 o -18 0 3 363.19 306.75 17.29 o -16 0 3 1912.86 2025.67 42.46 o -14 0 3 1526.02 1493.41 30.37 o -12 0 3 426.31 404.87 17.72 o -10 0 3 858.03 788.96 20.53 o -8 0 3 6730.94 6283.19 57.75 o -6 0 3 6.01 25.40 15.90 o -4 0 3 26366.69 26038.46 468.48 o -2 0 3 4220.90 3352.31 31.38 o 0 0 3 11418.78 10889.36 413.56 o 2 0 3 4930.52 4780.67 204.45 o 4 0 3 765.83 719.24 20.96 o 6 0 3 19.67 47.01 15.93 o 8 0 3 6970.24 7095.12 207.40 o 10 0 3 455.61 442.40 13.86 o 12 0 3 1431.38 1486.25 31.16 o 14 0 3 796.94 816.19 37.39 o -19 1 3 13.71 29.92 14.24 o -17 1 3 139.05 125.55 11.59 o -15 1 3 1955.92 2061.58 22.56 o -13 1 3 4144.39 4235.43 45.75 o -11 1 3 2314.47 2389.66 26.18 o -9 1 3 5970.93 5667.97 51.83 o -7 1 3 913.15 975.06 12.49 o -5 1 3 3135.04 2739.95 16.88 o -3 1 3 98.79 148.02 15.07 o -1 1 3 11333.75 11650.41 159.06 o 1 1 3 3033.47 2881.02 73.65 o 3 1 3 1239.87 1045.00 24.23 o 5 1 3 424.85 402.57 11.35 o 7 1 3 3659.32 3525.11 80.05 o 9 1 3 385.12 374.21 12.99 o 11 1 3 162.72 183.46 11.62 o 13 1 3 216.60 257.13 12.80 o 15 1 3 280.83 253.12 14.00 o -18 2 3 303.00 320.79 13.38 o -16 2 3 1245.18 1300.44 26.87 o -14 2 3 750.69 750.33 11.81 o -12 2 3 263.81 236.11 10.64 o -10 2 3 120.93 123.45 10.76 o -8 2 3 1516.88 1349.49 13.69 o -6 2 3 19.57 13.20 11.23 o -4 2 3 5736.40 5314.77 102.66 o -2 2 3 68.52 35.16 13.94 o 0 2 3 3523.75 3021.31 46.70 o 2 2 3 84.52 49.98 10.76 o 4 2 3 7.61 14.52 12.19 o 6 2 3 104.68 136.92 14.46 o 8 2 3 2334.54 2478.89 58.13 o 10 2 3 156.74 141.25 11.88 o 12 2 3 676.65 731.80 19.45 o 14 2 3 328.31 310.66 13.15 o -17 3 3 39.08 39.17 14.32 o -15 3 3 1706.51 1787.85 116.03 o -13 3 3 2618.34 2705.90 95.09 o -11 3 3 1482.43 1572.65 42.79 o -9 3 3 5458.64 5199.21 105.81 o -7 3 3 952.36 1004.23 16.50 o -5 3 3 2642.16 2324.13 35.56 o -3 3 3 1447.05 1266.34 15.43 o -1 3 3 4404.08 4297.36 45.88 o 1 3 3 2888.49 2857.82 33.98 o 3 3 3 2641.81 2495.03 33.76 o 5 3 3 139.73 150.39 13.13 o 7 3 3 2740.05 2747.54 30.67 o 9 3 3 7.15 40.43 13.63 o 11 3 3 39.36 37.53 11.64 o 13 3 3 264.16 264.49 14.33 o -16 4 3 907.83 942.30 49.43 o -14 4 3 839.86 814.03 30.31 o -12 4 3 41.71 55.63 11.26 o -10 4 3 982.43 1002.24 24.46 o -8 4 3 2269.90 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