#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018094.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_2018094_Fobs loop_ _publ_author_name 'Nalla, Sowjanya' 'Bond, Marcus R.' _publ_section_title ; [CuCl~3~(H~2~O)]^{-^} complexes aggregated to form hydrate columns in methyl-substituted pyridinium or piperidinium salts ; _journal_coeditor_code BM3105 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m185 _journal_page_last m194 _journal_volume 67 _journal_year 2011 _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 103.967 _cell_angle_gamma 90.000 _cell_length_a 15.3144 _cell_length_b 8.8708 _cell_length_c 8.7761 _exptl_crystal_F_000 595.90 _reflns_d_resolution_high 0.7196 _[local]_cod_data_source_file bm3105II295Ksup5.hkl _[local]_cod_data_source_block II295K #BEGIN Tags that were not found in dictionaries: _shelx_title ' redo in C 2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.65 _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 4 0 0 15526.76 16066.16 281.26 o 6 0 0 11017.76 10445.49 153.52 o 8 0 0 16153.59 16326.63 245.52 o 10 0 0 272.04 288.27 6.00 o 12 0 0 1199.13 1288.03 23.49 o 14 0 0 518.39 532.24 11.79 o 16 0 0 43.78 59.24 5.76 o 18 0 0 7.28 11.94 5.26 o 20 0 0 4.65 -9.56 9.56 o 3 1 0 1548.06 1333.08 31.65 o 5 1 0 243.32 230.24 3.30 o 7 1 0 3550.35 3300.96 35.29 o 9 1 0 3202.65 3159.77 33.48 o 11 1 0 492.22 534.67 9.09 o 13 1 0 131.78 125.86 3.45 o 15 1 0 453.67 468.09 12.67 o 17 1 0 227.56 231.27 7.41 o 19 1 0 71.12 56.21 14.57 o 0 2 0 9665.44 8886.70 300.22 o 2 2 0 3343.73 3369.69 41.34 o 4 2 0 4021.35 4281.64 46.78 o 6 2 0 488.39 526.51 9.09 o 8 2 0 5058.74 4950.35 55.01 o 10 2 0 4473.19 4384.23 47.86 o 12 2 0 1925.19 1986.67 23.05 o 14 2 0 30.51 40.84 3.00 o 16 2 0 1278.29 1327.38 21.88 o 18 2 0 15.34 17.54 6.69 o 20 2 0 254.50 208.31 12.47 o 1 3 0 17223.67 17645.21 199.98 o 3 3 0 254.61 215.89 3.37 o 5 3 0 678.62 687.49 9.17 o 7 3 0 2230.09 2055.28 23.36 o 9 3 0 3228.55 3152.91 35.07 o 11 3 0 572.15 605.55 9.33 o 13 3 0 441.14 413.65 9.56 o 15 3 0 142.28 161.63 5.02 o 17 3 0 79.08 84.18 5.73 o 19 3 0 47.04 43.56 12.90 o 2 4 0 419.52 540.95 7.13 o 4 4 0 8085.31 7734.40 86.90 o 6 4 0 7766.66 7720.54 89.07 o 8 4 0 8318.38 8614.92 95.25 o 10 4 0 383.64 436.47 7.65 o 12 4 0 318.48 354.74 6.11 o 14 4 0 1076.30 1149.70 14.53 o 16 4 0 175.34 186.52 6.20 o 18 4 0 3.95 11.44 9.58 o 1 5 0 7103.74 6915.00 79.71 o 3 5 0 601.92 615.19 7.62 o 5 5 0 221.21 230.47 5.50 o 7 5 0 1359.57 1312.76 19.17 o 9 5 0 1794.89 1787.44 22.53 o 11 5 0 201.99 183.23 4.41 o 13 5 0 275.57 314.26 6.82 o 15 5 0 68.19 61.90 12.18 o 17 5 0 104.74 97.84 6.36 o 0 6 0 2067.90 2226.29 35.90 o 2 6 0 1573.67 1612.09 19.35 o 4 6 0 357.56 357.66 5.46 o 6 6 0 263.41 308.26 5.98 o 8 6 0 1608.24 1729.52 22.86 o 10 6 0 1748.64 1758.69 22.24 o 12 6 0 760.55 779.25 17.22 o 14 6 0 41.84 29.22 4.36 o 16 6 0 541.61 582.07 15.92 o 18 6 0 7.29 -8.19 14.33 o 1 7 0 1732.38 1766.64 23.44 o 3 7 0 448.56 458.01 6.94 o 5 7 0 91.27 88.40 2.77 o 7 7 0 1094.08 1114.10 14.92 o 9 7 0 1111.46 1086.42 15.57 o 11 7 0 226.20 256.09 6.91 o 13 7 0 55.04 62.32 9.79 o 15 7 0 255.87 281.47 22.22 o 0 8 0 12472.49 13323.52 204.42 o 2 8 0 43.18 35.72 3.05 o 4 8 0 2044.65 2097.35 27.07 o 6 8 0 1351.77 1353.67 27.06 o 8 8 0 2029.01 2204.82 41.95 o 10 8 0 143.35 153.53 5.41 o 12 8 0 139.82 135.22 8.12 o 14 8 0 133.77 136.83 9.23 o 1 9 0 913.36 1054.31 17.67 o 3 9 0 156.28 185.94 5.67 o 5 9 0 12.60 9.83 2.74 o 7 9 0 345.71 345.05 8.42 o 9 9 0 353.68 372.38 9.01 o 11 9 0 29.36 39.53 8.37 o 13 9 0 34.27 45.80 8.03 o 0 10 0 144.63 110.81 6.96 o 2 10 0 213.48 207.59 14.34 o 4 10 0 70.58 70.75 8.12 o 6 10 0 72.52 76.05 6.21 o 8 10 0 326.78 315.34 12.71 o 10 10 0 391.75 379.60 29.40 o 12 10 0 176.97 139.20 14.22 o 1 11 0 536.07 531.04 17.93 o 3 11 0 36.48 20.07 10.27 o 5 11 0 30.68 27.21 8.60 o 7 11 0 188.94 203.02 21.26 o 9 11 0 219.28 191.33 14.22 o 0 12 0 1334.95 1354.57 60.41 o 2 12 0 1.82 -7.65 7.65 o 4 12 0 334.87 311.62 15.14 o -20 0 1 1.55 -6.21 6.21 o -18 0 1 93.82 82.66 7.21 o -16 0 1 592.58 589.64 14.63 o -14 0 1 710.56 743.42 15.74 o -12 0 1 1469.26 1477.75 24.97 o -10 0 1 132.02 166.31 5.06 o -8 0 1 16370.22 16964.71 255.31 o -6 0 1 3.35 7.17 1.91 o -4 0 1 19617.69 21157.64 395.93 o 2 0 1 3835.35 2163.85 43.73 o 4 0 1 204.83 166.43 3.32 o 6 0 1 11616.20 11217.88 164.46 o 8 0 1 394.29 327.15 6.61 o 10 0 1 1890.44 1926.67 31.15 o 12 0 1 24.29 25.80 3.35 o 14 0 1 99.71 108.94 5.37 o 16 0 1 18.62 8.60 5.26 o 18 0 1 40.96 62.58 11.01 o 20 0 1 72.67 105.11 16.75 o -19 1 1 1.79 13.15 8.84 o -17 1 1 530.85 534.65 12.23 o -15 1 1 402.16 395.66 9.80 o -13 1 1 323.00 339.26 5.59 o -11 1 1 48.74 48.85 2.39 o -9 1 1 12662.35 13131.46 152.06 o -7 1 1 1047.71 1100.06 12.96 o -5 1 1 960.97 765.74 8.81 o -3 1 1 28.73 52.82 2.21 o 3 1 1 32718.70 35356.73 1164.20 o 5 1 1 665.71 687.10 8.02 o 7 1 1 1358.09 1276.32 14.14 o 9 1 1 78.32 68.18 2.23 o 11 1 1 3372.94 3439.39 38.77 o 13 1 1 513.48 545.59 8.07 o 15 1 1 236.24 271.01 11.23 o 17 1 1 1.27 -1.91 5.73 o 19 1 1 128.09 124.08 9.22 o -20 2 1 191.06 147.92 10.75 o -18 2 1 604.13 691.96 15.33 o -16 2 1 956.70 1012.64 16.37 o -14 2 1 623.48 647.38 9.32 o -12 2 1 86.75 105.53 4.54 o -10 2 1 6464.32 6364.59 83.77 o -8 2 1 1645.75 1620.99 18.94 o -6 2 1 1437.27 1425.47 15.97 o -4 2 1 3192.75 3416.63 38.94 o -2 2 1 633.97 664.77 10.79 o 0 2 1 2119.98 1914.65 23.72 o 2 2 1 1724.38 1613.44 17.65 o 4 2 1 3863.57 3896.65 41.24 o 6 2 1 1406.45 1521.85 17.04 o 8 2 1 4108.56 4246.94 43.69 o 10 2 1 1.58 5.34 2.63 o 12 2 1 3828.79 3958.79 43.18 o 14 2 1 11.84 14.27 2.52 o 16 2 1 535.70 561.62 11.16 o 18 2 1 139.05 127.23 10.54 o -19 3 1 2.63 2.20 5.85 o -17 3 1 813.96 787.63 34.20 o -15 3 1 647.25 626.98 9.53 o -13 3 1 558.36 567.70 8.16 o -11 3 1 143.35 150.76 5.02 o -9 3 1 7209.26 7470.18 80.62 o -7 3 1 639.62 652.35 8.33 o -5 3 1 3080.89 2824.49 43.00 o -3 3 1 2430.14 2360.53 28.87 o -1 3 1 8699.44 8045.32 91.63 o 1 3 1 2729.11 2531.92 28.40 o 3 3 1 7463.15 6987.82 75.36 o 5 3 1 136.05 143.78 4.06 o 7 3 1 2547.08 2423.18 27.09 o 9 3 1 73.33 67.44 2.23 o 11 3 1 2281.61 2372.36 26.74 o 13 3 1 109.07 115.75 3.63 o 15 3 1 284.68 307.98 7.22 o 17 3 1 46.34 37.41 4.42 o 19 3 1 217.24 184.03 16.25 o -18 4 1 5.42 2.00 6.21 o -16 4 1 123.12 136.36 5.26 o -14 4 1 442.62 440.53 10.76 o -12 4 1 338.81 325.50 8.84 o -10 4 1 290.84 287.89 7.17 o -8 4 1 11283.15 11537.36 124.07 o -6 4 1 13.18 30.27 2.19 o -4 4 1 5188.29 4718.48 56.45 o -2 4 1 8090.77 8156.75 93.44 o 0 4 1 21138.30 21055.67 246.65 o 2 4 1 10373.71 10666.29 116.03 o 4 4 1 6991.80 7062.28 77.81 o 6 4 1 3066.49 2896.78 36.14 o 8 4 1 136.59 124.02 5.02 o 10 4 1 1468.05 1524.36 17.58 o 12 4 1 248.49 251.68 4.43 o 14 4 1 6.20 6.03 5.97 o 16 4 1 1.77 -1.42 11.94 o 18 4 1 0.86 6.32 9.62 o -19 5 1 10.47 8.57 23.89 o -17 5 1 435.83 479.48 12.55 o -15 5 1 241.76 225.79 10.99 o -13 5 1 143.31 143.56 4.81 o -11 5 1 18.85 37.47 2.53 o -9 5 1 3323.51 3515.59 40.74 o -7 5 1 542.55 575.23 8.78 o -5 5 1 1046.35 1038.05 15.57 o -3 5 1 464.95 472.49 7.09 o -1 5 1 4352.04 4344.57 50.71 o 1 5 1 859.10 790.36 24.91 o 3 5 1 3653.51 3648.17 41.01 o 5 5 1 2.31 1.09 1.83 o 7 5 1 875.88 875.22 11.75 o 9 5 1 26.14 28.33 2.39 o 11 5 1 954.65 985.98 13.31 o 13 5 1 142.34 121.88 3.64 o 15 5 1 95.20 112.75 11.47 o 17 5 1 3.74 -8.85 17.68 o -18 6 1 323.45 301.96 13.70 o -16 6 1 507.04 507.65 17.28 o -14 6 1 300.17 309.94 8.33 o -12 6 1 80.36 74.63 6.45 o -10 6 1 2802.88 3000.24 36.50 o -8 6 1 457.27 482.31 8.00 o -6 6 1 513.16 475.55 11.48 o -4 6 1 311.25 298.80 5.33 o -2 6 1 44.09 45.27 2.20 o 0 6 1 829.80 783.56 10.83 o 2 6 1 300.68 306.50 4.90 o 4 6 1 1017.15 1025.53 13.16 o 6 6 1 251.29 263.31 4.98 o 8 6 1 1576.40 1570.27 20.52 o 10 6 1 1.59 0.48 2.64 o 12 6 1 1801.53 1944.36 69.72 o 14 6 1 14.11 10.12 9.55 o 16 6 1 260.80 260.32 10.89 o -17 7 1 208.91 182.18 10.64 o -15 7 1 169.18 157.81 8.92 o -13 7 1 156.85 125.45 7.88 o -11 7 1 0.89 4.59 4.54 o -9 7 1 2901.73 3061.62 37.41 o -7 7 1 351.00 359.68 7.52 o -5 7 1 639.30 661.51 8.93 o -3 7 1 0.75 4.18 1.94 o -1 7 1 3616.62 3738.59 48.27 o 1 7 1 446.00 429.48 14.11 o 3 7 1 3438.76 3476.40 41.24 o 5 7 1 289.58 303.29 4.89 o 7 7 1 712.20 763.30 11.40 o 9 7 1 16.88 9.32 2.46 o 11 7 1 1071.23 1120.60 21.06 o 13 7 1 83.32 69.76 6.39 o 15 7 1 113.80 90.40 20.31 o -16 8 1 114.05 152.86 10.83 o -14 8 1 180.81 143.40 23.89 o -12 8 1 290.85 318.38 9.23 o -10 8 1 0.98 5.84 4.55 o -8 8 1 2655.72 2895.90 40.32 o -6 8 1 1.16 8.44 2.99 o -4 8 1 2568.56 2678.09 32.69 o -2 8 1 665.46 737.47 12.10 o 0 8 1 4007.32 4325.73 53.30 o 2 8 1 1617.71 1819.86 24.46 o 4 8 1 610.13 661.49 9.85 o 6 8 1 1558.90 1613.37 23.71 o 8 8 1 42.79 39.01 3.47 o 10 8 1 415.68 433.79 31.07 o 12 8 1 18.13 14.78 5.91 o 14 8 1 21.09 25.87 5.91 o -13 9 1 16.05 14.45 25.32 o -11 9 1 7.22 1.36 5.73 o -9 9 1 765.74 757.88 16.69 o -7 9 1 157.13 171.17 6.87 o -5 9 1 155.76 156.17 5.01 o -3 9 1 7.62 6.54 3.79 o -1 9 1 1041.92 1035.35 17.50 o 1 9 1 118.25 109.21 4.79 o 3 9 1 829.16 768.14 13.55 o 5 9 1 23.66 19.60 3.18 o 7 9 1 111.10 100.41 4.30 o 9 9 1 5.67 8.69 3.67 o 11 9 1 212.39 205.31 10.55 o 13 9 1 76.73 71.60 9.56 o -12 10 1 17.17 23.50 10.03 o -10 10 1 610.69 698.02 24.43 o -8 10 1 73.99 84.59 8.13 o -6 10 1 86.72 76.66 5.74 o -4 10 1 111.91 106.96 5.73 o -2 10 1 19.72 21.46 3.88 o 0 10 1 117.32 124.74 5.64 o 2 10 1 46.16 32.88 4.24 o 4 10 1 239.08 244.91 11.95 o 6 10 1 97.59 93.85 6.90 o 8 10 1 316.48 296.00 21.75 o 10 10 1 0.62 8.28 7.33 o -9 11 1 465.21 381.85 18.88 o -7 11 1 44.08 32.74 20.30 o -5 11 1 180.33 163.22 12.90 o -3 11 1 14.54 6.01 18.63 o -1 11 1 415.75 405.37 15.40 o 1 11 1 93.01 84.36 5.75 o 3 11 1 358.87 322.77 11.61 o 5 11 1 13.81 26.09 6.93 o 7 11 1 207.63 177.84 10.50 o -4 12 1 353.35 357.77 14.70 o -2 12 1 172.13 135.30 9.29 o 0 12 1 662.36 610.63 25.14 o 2 12 1 344.57 307.80 15.60 o 4 12 1 179.15 128.54 19.63 o -20 0 2 35.95 17.20 7.65 o -18 0 2 12.30 19.11 6.69 o -16 0 2 707.37 751.44 16.20 o -14 0 2 10.79 -1.91 3.82 o -12 0 2 3919.99 3811.69 60.70 o -10 0 2 2341.26 2280.64 34.92 o -8 0 2 7540.17 7516.80 114.70 o -6 0 2 35588.48 37607.80 706.09 o -4 0 2 22007.20 22750.10 356.23 o -2 0 2 10971.98 10947.87 271.88 o 0 0 2 75.17 50.67 1.52 o 4 0 2 5737.03 5423.67 83.25 o 6 0 2 7372.39 7441.72 104.21 o 8 0 2 1102.62 977.54 14.73 o 10 0 2 2837.52 2836.35 42.57 o 12 0 2 106.13 123.28 4.02 o 14 0 2 110.96 101.77 4.42 o 16 0 2 0.84 -4.30 4.30 o 18 0 2 16.30 29.62 9.08 o -21 1 2 61.56 51.39 11.94 o -19 1 2 87.02 86.09 6.45 o -17 1 2 667.34 672.57 22.72 o -15 1 2 73.62 71.02 2.21 o -13 1 2 1095.96 1063.06 13.60 o -11 1 2 34.41 38.30 2.19 o -9 1 2 4068.85 4101.27 44.41 o -7 1 2 226.56 175.31 2.81 o -5 1 2 9255.54 8878.64 92.11 o -3 1 2 42.33 33.47 1.04 o -1 1 2 3043.80 2829.70 32.18 o 1 1 2 548.96 513.40 5.84 o 3 1 2 6446.50 5958.38 62.08 o 5 1 2 63.29 67.37 2.39 o 7 1 2 480.06 452.28 5.65 o 9 1 2 420.08 403.93 5.34 o 11 1 2 1697.73 1780.84 20.54 o 13 1 2 38.70 50.59 2.54 o 15 1 2 102.23 98.52 3.27 o 17 1 2 34.11 32.58 5.63 o 19 1 2 106.36 113.72 11.85 o -20 2 2 51.64 32.85 6.88 o -18 2 2 1013.22 1033.68 19.67 o -16 2 2 11.74 13.44 2.70 o -14 2 2 1969.90 2009.55 25.06 o -12 2 2 5.35 5.97 2.37 o -10 2 2 2380.07 2478.96 29.10 o -8 2 2 1390.18 1247.59 17.27 o -6 2 2 4783.87 4706.87 50.89 o -4 2 2 44.79 60.42 1.31 o -2 2 2 8679.17 9135.91 101.96 o 0 2 2 503.20 480.62 5.99 o 2 2 2 2417.21 2271.59 25.19 o 4 2 2 11748.47 11385.78 119.89 o 6 2 2 148.46 140.89 4.54 o 8 2 2 1019.17 957.80 11.31 o 10 2 2 1709.37 1663.01 18.51 o 12 2 2 2515.50 2641.70 46.81 o 14 2 2 383.00 336.63 6.51 o 16 2 2 72.54 81.36 4.92 o 18 2 2 287.71 296.80 35.84 o -19 3 2 25.68 31.89 5.91 o -17 3 2 555.31 566.58 27.49 o -15 3 2 0.63 -1.15 3.82 o -13 3 2 297.95 305.02 5.48 o -11 3 2 79.32 86.12 5.02 o -9 3 2 3163.68 3187.78 35.49 o -7 3 2 976.17 884.24 10.94 o -5 3 2 6300.51 5646.89 63.72 o -3 3 2 1.62 4.94 1.67 o -1 3 2 458.43 367.61 4.92 o 1 3 2 2781.12 2786.25 29.26 o 3 3 2 15879.17 15864.46 169.69 o 5 3 2 82.20 73.63 2.09 o 7 3 2 1485.15 1505.26 17.51 o 9 3 2 187.10 203.38 3.51 o 11 3 2 1516.54 1578.52 18.42 o 13 3 2 3.66 4.67 2.18 o 15 3 2 218.23 191.19 11.71 o 17 3 2 3.07 27.89 18.87 o -20 4 2 18.55 19.30 7.89 o -18 4 2 31.53 19.80 5.57 o -16 4 2 380.72 363.62 9.08 o -14 4 2 137.44 128.95 4.78 o -12 4 2 4832.85 4982.57 58.08 o -10 4 2 719.37 738.48 9.89 o -8 4 2 6202.84 6676.25 80.07 o -6 4 2 12731.45 13037.06 144.58 o -4 4 2 12067.32 12187.34 138.49 o -2 4 2 8264.72 7867.90 90.97 o 0 4 2 3103.54 3098.64 35.49 o 2 4 2 21489.60 21972.85 248.80 o 4 4 2 681.55 582.76 7.47 o 6 4 2 2771.00 2688.51 30.21 o 8 4 2 1666.40 1633.67 19.91 o 10 4 2 1987.15 2082.88 29.02 o 12 4 2 32.67 37.59 2.31 o 14 4 2 9.00 7.23 3.37 o 16 4 2 52.78 60.84 19.11 o 18 4 2 47.04 37.85 23.17 o -19 5 2 55.91 54.78 11.94 o -17 5 2 278.40 303.81 10.35 o -15 5 2 7.32 0.89 3.58 o -13 5 2 186.93 154.06 5.26 o -11 5 2 36.36 54.57 2.55 o -9 5 2 1874.47 1900.10 41.01 o -7 5 2 596.05 551.61 8.22 o -5 5 2 3802.19 3682.63 42.25 o -3 5 2 0.62 8.57 1.91 o -1 5 2 1000.21 1037.04 14.04 o 1 5 2 1054.53 1033.54 12.80 o 3 5 2 6853.32 6762.65 71.83 o 5 5 2 32.65 26.61 1.95 o 7 5 2 491.06 515.95 8.10 o 9 5 2 84.94 78.55 3.04 o 11 5 2 894.92 904.16 12.66 o 13 5 2 33.80 51.44 11.70 o 15 5 2 162.24 176.17 11.71 o 17 5 2 0.13 -10.42 10.42 o -18 6 2 501.24 510.81 21.75 o -16 6 2 8.32 0.16 7.17 o -14 6 2 781.28 793.84 14.34 o -12 6 2 13.39 10.34 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