#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2018093.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_2018093_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 104.262 _cell_angle_gamma 90.000 _cell_length_a 15.1429 _cell_length_b 8.8854 _cell_length_c 8.5918 _exptl_crystal_F_000 596.00 _reflns_d_resolution_high 0.6904 _[local]_cod_data_source_file bm3105II100Ksup4.hkl _[local]_cod_data_source_block II100K #BEGIN Tags that were not found in dictionaries: _shelx_title ' soujanya42 in C 2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.55 _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 16639.73 16398.89 235.50 o 6 0 0 12524.00 12440.13 181.98 o 8 0 0 22303.27 22485.68 326.06 o 10 0 0 168.79 186.63 8.62 o 12 0 0 2406.48 2436.93 43.96 o 14 0 0 1430.10 1368.50 36.39 o 16 0 0 71.25 79.97 15.45 o 18 0 0 1.71 11.22 19.64 o 20 0 0 19.96 25.25 19.64 o 3 1 0 1489.77 1292.92 28.23 o 5 1 0 320.89 284.54 9.13 o 7 1 0 4155.62 4057.84 42.61 o 9 1 0 5852.19 5592.02 60.70 o 11 1 0 500.89 518.01 10.58 o 13 1 0 219.16 184.84 14.03 o 15 1 0 1155.88 1200.56 25.76 o 17 1 0 1121.56 1138.20 27.04 o 19 1 0 194.12 160.90 14.93 o 21 1 0 695.71 638.54 87.73 o 2 2 0 3533.13 3686.55 43.48 o 4 2 0 5099.34 5319.50 58.38 o 6 2 0 718.95 682.89 9.70 o 8 2 0 6501.80 6472.96 70.49 o 10 2 0 9510.10 9613.51 99.64 o 12 2 0 3371.54 3415.58 40.79 o 14 2 0 126.34 104.28 9.42 o 16 2 0 4629.79 4780.05 73.92 o 18 2 0 292.88 275.30 19.65 o 20 2 0 1609.37 1596.76 46.10 o 1 3 0 19202.15 18312.25 226.51 o 3 3 0 179.82 138.71 6.32 o 5 3 0 809.68 810.32 11.24 o 7 3 0 2611.04 2373.01 28.37 o 9 3 0 5852.15 5828.99 65.49 o 11 3 0 668.23 677.55 11.82 o 13 3 0 1168.20 1134.57 20.45 o 15 3 0 221.34 219.49 14.73 o 17 3 0 491.22 460.45 18.47 o 19 3 0 91.96 84.02 17.35 o 0 4 0 56905.31 57617.71 857.98 o 2 4 0 536.16 583.40 16.85 o 4 4 0 9516.93 9167.32 104.85 o 6 4 0 10457.49 10876.83 121.85 o 8 4 0 13769.46 14115.02 148.99 o 10 4 0 383.85 400.64 8.86 o 12 4 0 524.73 528.29 27.37 o 14 4 0 3782.47 3900.35 57.70 o 16 4 0 612.33 634.06 21.66 o 18 4 0 0.46 44.32 54.01 o 20 4 0 38.93 42.72 28.76 o 1 5 0 8931.15 8439.55 111.09 o 3 5 0 738.27 714.41 34.41 o 5 5 0 371.94 386.87 9.20 o 7 5 0 2051.37 1979.44 27.66 o 9 5 0 3807.60 3874.73 47.92 o 11 5 0 312.40 297.95 10.60 o 13 5 0 738.98 746.05 19.66 o 15 5 0 226.46 196.98 17.19 o 17 5 0 554.96 573.27 26.27 o 19 5 0 42.60 15.61 28.76 o 0 6 0 3237.03 3197.44 59.27 o 2 6 0 2428.00 2474.31 33.16 o 4 6 0 799.07 762.41 13.65 o 6 6 0 527.47 531.88 14.04 o 8 6 0 3070.14 3144.81 41.62 o 10 6 0 5190.73 5276.65 86.04 o 12 6 0 1791.66 1791.67 53.40 o 14 6 0 242.53 184.94 25.26 o 16 6 0 2477.06 2594.79 59.37 o 18 6 0 215.05 171.18 21.21 o 1 7 0 2696.46 2610.35 37.19 o 3 7 0 585.27 578.99 17.55 o 5 7 0 97.50 97.56 6.98 o 7 7 0 1827.08 1843.18 28.05 o 9 7 0 2869.04 2872.40 46.79 o 11 7 0 265.47 259.08 18.94 o 13 7 0 172.58 161.45 15.21 o 15 7 0 1014.61 1059.24 35.10 o 17 7 0 405.04 372.23 31.82 o 0 8 0 22690.70 22836.91 343.96 o 2 8 0 123.49 114.57 8.42 o 4 8 0 3793.89 3895.21 53.17 o 6 8 0 2826.62 3004.81 60.50 o 8 8 0 5349.61 5599.57 125.51 o 10 8 0 284.14 243.09 14.13 o 12 8 0 390.77 332.36 23.86 o 14 8 0 681.31 695.60 49.13 o 16 8 0 35.15 31.45 20.18 o 1 9 0 2348.94 2473.65 93.51 o 3 9 0 360.36 364.11 16.14 o 5 9 0 14.59 26.49 8.05 o 7 9 0 926.36 929.30 22.83 o 9 9 0 1471.08 1621.69 38.47 o 11 9 0 74.81 48.47 34.37 o 13 9 0 149.05 177.62 20.36 o 15 9 0 311.43 283.30 43.50 o 0 10 0 233.64 218.92 15.80 o 2 10 0 695.17 709.90 18.43 o 4 10 0 332.72 313.48 19.65 o 6 10 0 256.56 272.71 30.17 o 8 10 0 1068.02 1037.85 35.12 o 10 10 0 2005.15 2058.20 60.75 o 12 10 0 584.83 542.64 56.14 o 1 11 0 1747.08 1697.83 34.96 o 3 11 0 101.58 125.43 18.94 o 5 11 0 22.36 11.61 14.62 o 7 11 0 607.47 567.75 38.32 o 9 11 0 1159.31 1309.61 60.82 o 11 11 0 199.19 150.75 65.95 o 0 12 0 5115.14 5646.08 241.38 o 2 12 0 1.53 38.67 33.67 o 4 12 0 1227.67 1169.22 50.28 o 6 12 0 866.64 760.12 81.42 o -20 0 1 112.37 84.18 25.27 o -18 0 1 669.34 647.12 30.18 o -16 0 1 1693.33 1797.24 48.42 o -14 0 1 1755.56 1672.62 35.16 o -12 0 1 2249.79 2260.77 40.63 o -10 0 1 208.62 235.76 8.74 o -8 0 1 19655.43 19369.06 280.84 o -6 0 1 50.66 35.08 4.22 o -4 0 1 21171.43 21844.98 311.95 o 4 0 1 330.83 272.43 6.24 o 6 0 1 14039.35 13767.47 191.33 o 8 0 1 591.91 508.35 12.33 o 10 0 1 2709.72 2637.35 45.12 o 12 0 1 53.69 49.10 7.03 o 14 0 1 100.62 79.97 12.65 o 16 0 1 232.50 189.43 18.34 o 18 0 1 142.39 175.38 21.12 o 20 0 1 702.88 634.46 38.43 o -21 1 1 180.68 136.50 21.25 o -19 1 1 118.10 109.74 18.94 o -17 1 1 1796.65 1865.61 38.00 o -15 1 1 957.98 946.51 21.41 o -13 1 1 547.60 557.43 11.61 o -11 1 1 181.20 193.06 6.11 o -9 1 1 18234.55 18470.03 190.22 o -7 1 1 1003.65 1005.59 12.61 o -5 1 1 1129.95 1017.36 26.74 o -3 1 1 46.20 78.79 4.21 o 3 1 1 36145.50 36834.70 372.29 o 5 1 1 930.54 970.89 12.08 o 7 1 1 1364.00 1359.97 16.92 o 9 1 1 266.52 248.10 6.00 o 11 1 1 6417.96 6531.70 72.58 o 13 1 1 2009.35 2039.67 30.03 o 15 1 1 596.68 642.97 18.44 o 17 1 1 15.86 -5.61 21.04 o 19 1 1 734.21 687.77 27.37 o -20 2 1 829.16 778.26 35.80 o -18 2 1 3423.17 3715.69 66.77 o -16 2 1 2589.97 2764.02 49.72 o -14 2 1 1687.89 1659.18 28.11 o -12 2 1 37.23 34.79 5.39 o -10 2 1 10814.67 10970.26 117.50 o -8 2 1 1893.01 1793.55 22.26 o -6 2 1 1832.64 1793.00 21.46 o -4 2 1 3247.24 3443.15 39.42 o -2 2 1 610.55 612.98 8.20 o 2 2 1 2158.36 2284.40 25.67 o 4 2 1 5071.49 4889.55 52.58 o 6 2 1 2514.05 2504.21 28.19 o 8 2 1 6683.73 6717.15 71.93 o 10 2 1 79.49 78.60 4.99 o 12 2 1 10200.46 10367.49 110.89 o 14 2 1 5.07 3.71 8.39 o 16 2 1 2271.36 2412.72 43.72 o 18 2 1 678.08 606.26 23.58 o 20 2 1 1814.13 1758.58 82.19 o -21 3 1 158.16 115.42 21.19 o -19 3 1 191.67 141.73 16.90 o -17 3 1 3298.54 3450.84 77.38 o -15 3 1 1872.61 1837.87 33.89 o -13 3 1 956.91 973.85 21.07 o -11 3 1 163.98 159.96 6.49 o -9 3 1 10244.70 10442.64 113.29 o -7 3 1 590.78 600.55 9.42 o -5 3 1 3493.52 3369.35 38.68 o -3 3 1 3045.63 3060.73 42.40 o -1 3 1 8739.77 7971.21 94.64 o 1 3 1 3396.27 3237.12 38.10 o 3 3 1 8663.08 8093.22 88.68 o 5 3 1 137.81 181.91 6.31 o 7 3 1 3148.14 3004.58 34.63 o 9 3 1 298.73 275.88 6.69 o 11 3 1 4329.38 4448.76 55.69 o 13 3 1 666.52 631.78 16.50 o 15 3 1 668.95 697.22 27.37 o 17 3 1 328.92 269.38 17.45 o 19 3 1 1544.91 1467.56 136.95 o -20 4 1 58.68 61.17 17.86 o -18 4 1 56.59 80.67 16.36 o -16 4 1 257.52 293.04 16.48 o -14 4 1 1105.81 1068.89 23.06 o -12 4 1 502.54 501.53 10.98 o -10 4 1 691.44 697.32 29.49 o -8 4 1 16222.20 16393.93 178.59 o -6 4 1 3.15 21.89 7.72 o -4 4 1 6263.63 5637.66 65.12 o -2 4 1 9907.91 9826.86 116.76 o 0 4 1 24082.33 23409.21 270.98 o 2 4 1 11692.32 11407.06 131.58 o 4 4 1 9770.36 9654.38 119.13 o 6 4 1 4143.15 3886.60 44.45 o 8 4 1 215.18 209.33 12.63 o 10 4 1 2570.10 2532.94 32.29 o 12 4 1 700.27 745.69 15.71 o 14 4 1 2.46 3.87 10.38 o 16 4 1 31.46 39.08 13.47 o 18 4 1 47.70 29.84 16.17 o -19 5 1 246.22 271.13 75.07 o -17 5 1 2103.81 2308.44 50.88 o -15 5 1 877.99 873.15 36.50 o -13 5 1 278.87 321.36 30.87 o -11 5 1 6.32 15.00 6.39 o -9 5 1 6361.02 6587.47 76.32 o -7 5 1 631.99 645.15 11.74 o -5 5 1 1540.43 1491.62 22.65 o -3 5 1 614.88 633.88 11.32 o -1 5 1 5524.75 5270.46 65.07 o 1 5 1 1367.06 1304.03 19.04 o 3 5 1 5335.46 5174.53 60.15 o 5 5 1 15.42 21.92 4.38 o 7 5 1 1343.19 1313.86 19.23 o 9 5 1 130.78 132.63 6.03 o 11 5 1 2520.74 2596.39 37.17 o 13 5 1 803.40 744.73 23.87 o 15 5 1 252.30 265.87 29.47 o 17 5 1 61.92 78.38 19.64 o 19 5 1 976.84 904.66 39.65 o -18 6 1 2402.74 2330.20 62.09 o -16 6 1 1996.38 2089.99 47.99 o -14 6 1 984.99 936.36 50.55 o -12 6 1 108.56 111.88 10.42 o -10 6 1 5976.72 6185.10 80.87 o -8 6 1 617.10 642.10 17.55 o -6 6 1 777.41 764.24 14.27 o -4 6 1 384.03 399.03 9.83 o -2 6 1 43.00 45.09 5.40 o 0 6 1 1139.94 1090.12 19.24 o 2 6 1 631.39 665.92 11.21 o 4 6 1 1612.25 1600.27 23.35 o 6 6 1 605.43 589.82 17.55 o 8 6 1 3201.65 3245.37 42.36 o 10 6 1 78.83 62.02 8.06 o 12 6 1 6131.42 6489.90 104.15 o 14 6 1 3.70 -9.44 11.16 o 16 6 1 1405.21 1394.75 43.05 o 18 6 1 667.81 594.83 70.88 o -17 7 1 1119.02 1038.88 37.22 o -15 7 1 496.65 497.27 25.82 o -13 7 1 280.60 232.10 15.26 o -11 7 1 40.64 39.08 11.93 o -9 7 1 6164.87 6311.92 85.84 o -7 7 1 597.62 598.31 13.20 o -5 7 1 959.67 957.01 42.13 o -3 7 1 1.03 12.50 5.39 o -1 7 1 5477.66 5549.73 71.89 o 1 7 1 771.10 743.35 14.14 o 3 7 1 5589.10 5687.32 66.66 o 5 7 1 638.85 639.12 15.44 o 7 7 1 1093.43 1130.63 40.73 o 9 7 1 84.44 80.73 8.31 o 11 7 1 2992.27 3103.25 54.15 o 13 7 1 643.99 622.10 24.02 o 15 7 1 349.99 331.93 28.82 o 17 7 1 18.59 37.25 38.58 o -16 8 1 604.81 588.81 55.44 o -14 8 1 894.48 850.33 81.43 o -12 8 1 825.91 829.23 26.64 o -10 8 1 21.81 24.13 9.34 o -8 8 1 5791.58 6121.73 91.94 o -6 8 1 3.82 -3.27 14.03 o -4 8 1 4671.67 4844.06 64.62 o -2 8 1 1146.72 1151.96 22.18 o 0 8 1 7477.71 7492.21 115.99 o 2 8 1 3021.09 3126.52 41.58 o 4 8 1 1315.41 1320.36 20.89 o 6 8 1 3394.75 3414.00 50.11 o 8 8 1 81.71 73.54 11.93 o 10 8 1 1055.32 1071.68 32.30 o 12 8 1 120.91 130.99 18.20 o 14 8 1 41.11 36.99 36.48 o 16 8 1 104.41 121.31 40.69 o -15 9 1 103.57 87.78 33.67 o -13 9 1 44.10 102.37 21.84 o -11 9 1 42.27 31.17 36.48 o -9 9 1 2430.62 2471.04 53.46 o -7 9 1 364.10 369.96 37.19 o -5 9 1 425.20 402.63 13.79 o -3 9 1 5.49 17.68 7.01 o -1 9 1 2011.28 1996.14 34.83 o 1 9 1 335.11 317.96 9.87 o 3 9 1 1727.05 1667.07 27.15 o 5 9 1 142.99 131.85 11.16 o 7 9 1 335.73 283.61 16.65 o 9 9 1 46.11 57.52 14.89 o 11 9 1 961.93 939.37 30.94 o 13 9 1 528.69 428.73 50.53 o -12 10 1 47.70 7.52 37.18 o -10 10 1 2715.24 2958.15 140.60 o -8 10 1 207.69 232.95 23.15 o -6 10 1 222.83 200.15 13.55 o -4 10 1 323.65 308.94 14.03 o -2 10 1 27.34 42.12 10.52 o 0 10 1 448.57 406.32 13.48 o 2 10 1 91.19 74.55 7.41 o 4 10 1 725.19 719.72 22.18 o 6 10 1 364.03 353.61 26.66 o 8 10 1 1042.29 1129.13 38.10 o 10 10 1 27.44 3.57 18.94 o 12 10 1 2885.34 3126.11 81.88 o -11 11 1 0.61 -14.23 25.95 o -9 11 1 1697.33 1654.70 70.59 o -7 11 1 144.58 122.57 76.47 o -5 11 1 499.64 476.94 30.52 o -3 11 1 13.14 15.21 24.55 o -1 11 1 1089.82 1113.60 26.23 o 1 11 1 286.49 280.99 16.90 o 3 11 1 940.19 930.55 31.07 o 5 11 1 89.79 63.66 15.51 o 7 11 1 606.08 598.35 30.88 o 9 11 1 64.19 65.02 29.46 o -6 12 1 2.52 22.78 70.85 o -4 12 1 1362.88 1220.66 43.86 o -2 12 1 513.74 465.12 26.16 o 0 12 1 2768.93 2758.56 79.95 o 2 12 1 1411.34 1308.36 55.66 o 4 12 1 683.14 572.53 48.96 o 6 12 1 971.48 838.80 118.63 o -20 0 2 152.68 138.90 30.90 o -18 0 2 6.47 60.33 19.65 o -16 0 2 1634.71 1697.39 52.03 o -14 0 2 31.56 15.43 9.82 o -12 0 2 6874.17 6982.60 106.68 o -10 0 2 3402.05 3307.68 53.70 o -8 0 2 9195.77 8850.82 134.48 o -6 0 2 43081.62 44993.09 640.58 o -4 0 2 24356.19 24434.71 349.22 o -2 0 2 10703.99 10521.22 156.13 o 0 0 2 146.11 122.12 3.06 o 4 0 2 9164.36 8743.37 128.81 o 6 0 2 9967.71 10070.15 148.08 o 8 0 2 2253.11 2156.55 34.36 o 10 0 2 5010.84 5110.87 82.64 o 12 0 2 569.95 540.46 17.69 o 14 0 2 143.29 164.16 15.52 o 16 0 2 5.91 16.83 19.64 o 18 0 2 47.48 22.45 21.05 o 20 0 2 284.27 189.43 32.33 o -21 1 2 225.65 206.63 24.98 o -19 1 2 503.10 499.56 23.16 o -17 1 2 1868.78 1967.87 73.78 o -15 1 2 397.51 380.56 13.64 o -13 1 2 2105.02 2158.28 28.74 o -11 1 2 77.37 85.01 5.42 o -9 1 2 4477.08 4387.66 48.96 o -7 1 2 348.45 298.40 5.80 o -5 1 2 10887.67 10632.86 113.08 o -3 1 2 12.24 13.25 2.81 o 1 1 2 737.73 751.01 9.56 o 3 1 2 8890.62 8247.99 86.89 o 5 1 2 284.28 303.20 5.81 o 7 1 2 620.49 551.00 9.27 o 9 1 2 612.43 613.60 10.83 o 11 1 2 4589.41 4628.72 53.15 o 13 1 2 513.19 485.42 14.77 o 15 1 2 240.84 267.22 13.92 o 17 1 2 171.12 182.32 44.20 o 19 1 2 943.65 951.15 35.35 o -20 2 2 166.81 180.56 65.95 o -18 2 2 3877.51 4137.39 92.90 o -16 2 2 19.50 1.40 10.78 o -14 2 2 4732.85 4827.22 63.32 o -12 2 2 4.36 2.81 8.42 o -10 2 2 2938.59 3036.01 36.26 o -8 2 2 2128.79 2154.04 25.28 o -6 2 2 5943.88 5877.25 65.49 o -4 2 2 44.68 57.56 2.03 o -2 2 2 11010.59 11264.06 125.18 o 0 2 2 818.84 737.82 9.91 o 2 2 2 2259.02 2148.16 25.05 o 4 2 2 17843.92 17590.99 184.14 o 6 2 2 455.76 481.80 8.16 o 8 2 2 1752.44 1686.20 21.92 o 10 2 2 2861.92 2894.47 35.79 o 12 2 2 9584.78 9730.22 117.41 o 14 2 2 914.40 938.72 22.83 o 16 2 2 427.49 417.20 32.28 o 18 2 2 2265.00 2275.09 57.93 o -21 3 2 215.73 202.90 28.35 o -19 3 2 219.41 205.95 35.78 o -17 3 2 1532.77 1568.80 32.43 o -15 3 2 19.30 19.92 12.63 o -13 3 2 350.98 370.51 9.48 o -11 3 2 226.84 218.91 6.18 o -9 3 2 3878.52 3858.58 45.03 o -7 3 2 1508.16 1466.03 18.56 o -5 3 2 8310.82 7457.17 85.70 o -3 3 2 1.68 8.42 8.42 o -1 3 2 339.16 274.99 6.32 o 1 3 2 2826.62 2806.06 40.24 o 3 3 2 21259.03 20826.64 226.03 o 5 3 2 371.97 379.60 14.74 o 7 3 2 1889.18 1982.32 24.31 o 9 3 2 207.56 190.69 7.72 o 11 3 2 4040.43 4050.04 51.54 o 13 3 2 223.29 214.62 27.36 o 15 3 2 836.84 841.87 40.01 o 17 3 2 3.00 0.10 16.13 o 19 3 2 593.70 545.47 31.59 o -20 4 2 84.11 102.99 35.78 o -18 4 2 68.87 79.31 17.54 o -16 4 2 970.52 992.13 23.66 o -14 4 2 465.62 429.53 12.18 o -12 4 2 11044.20 11425.20 126.92 o -10 4 2 932.75 937.51 15.83 o -8 4 2 8776.16 8773.71 96.03 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