#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180849 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018092.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_2018092_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 103.521 _cell_angle_gamma 90.000 _cell_length_a 15.6883 _cell_length_b 9.2405 _cell_length_c 8.5073 _exptl_crystal_F_000 628.00 _reflns_d_resolution_high 0.7705 _cod_data_source_file bm3105I295Ksup3.hkl _cod_data_source_block I295K #BEGIN Tags that were not found in dictionaries: _shelx_title ' vijay3 in C 2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.90 _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 6 0 0 11203.29 10414.99 259.09 o 8 0 0 14478.40 14244.44 302.37 o 10 0 0 813.83 877.93 26.72 o 12 0 0 1132.82 1073.13 33.05 o 14 0 0 340.96 407.27 29.67 o 16 0 0 22.01 3.60 17.98 o 18 0 0 88.57 43.16 20.98 o 3 1 0 2747.99 2087.48 53.41 o 5 1 0 271.23 238.87 10.21 o 7 1 0 4410.45 3809.66 82.47 o 9 1 0 1420.19 1205.51 50.30 o 11 1 0 1864.01 1790.93 38.17 o 13 1 0 25.54 36.41 10.79 o 15 1 0 305.75 390.58 30.59 o 17 1 0 45.45 57.12 14.94 o 19 1 0 103.96 99.74 21.34 o 2 2 0 3424.26 3374.48 62.86 o 4 2 0 5594.77 5310.33 87.68 o 6 2 0 618.92 668.80 19.53 o 8 2 0 3819.19 3623.78 79.71 o 10 2 0 2781.50 2652.77 60.38 o 12 2 0 2521.40 2494.91 59.47 o 14 2 0 20.46 12.13 7.87 o 16 2 0 1124.87 1305.24 74.19 o 18 2 0 28.82 6.34 9.06 o 1 3 0 12242.97 11078.27 197.71 o 3 3 0 41.54 62.32 6.29 o 5 3 0 582.63 662.37 13.22 o 7 3 0 1057.13 819.55 22.56 o 9 3 0 1968.69 1868.74 46.14 o 11 3 0 961.88 899.48 30.35 o 13 3 0 344.77 284.37 13.68 o 15 3 0 8.97 13.36 8.50 o 17 3 0 4.71 10.70 10.63 o 19 3 0 108.86 82.12 16.80 o 0 4 0 54710.93 60454.66 1422.70 o 2 4 0 1084.60 1103.25 24.06 o 4 4 0 8640.29 8451.69 140.88 o 6 4 0 10343.72 10664.44 193.11 o 8 4 0 8046.25 8111.22 148.58 o 10 4 0 1385.51 1352.19 35.00 o 12 4 0 491.79 475.22 18.30 o 14 4 0 1264.39 1320.73 39.28 o 16 4 0 155.49 182.01 19.78 o 18 4 0 17.40 8.99 17.98 o 1 5 0 11442.51 11025.76 214.56 o 3 5 0 2324.36 2283.77 42.21 o 5 5 0 525.87 572.33 13.51 o 7 5 0 2512.51 2337.49 47.97 o 9 5 0 733.78 684.61 40.23 o 11 5 0 892.44 914.30 35.30 o 13 5 0 91.37 81.36 8.12 o 15 5 0 1.90 8.68 8.33 o 17 5 0 2.81 51.54 19.19 o 0 6 0 3116.62 3037.74 82.38 o 2 6 0 1490.67 1522.29 52.39 o 4 6 0 385.87 342.23 10.37 o 6 6 0 238.61 252.86 8.41 o 8 6 0 1725.30 1710.59 40.34 o 10 6 0 1247.80 1314.23 36.56 o 12 6 0 1137.80 1044.88 43.87 o 14 6 0 26.21 43.29 14.20 o 16 6 0 512.49 608.89 55.53 o 1 7 0 454.81 435.22 14.26 o 3 7 0 3.88 7.35 6.31 o 5 7 0 14.33 22.12 6.05 o 7 7 0 391.82 368.90 35.09 o 9 7 0 790.32 832.16 26.59 o 11 7 0 348.16 360.16 24.30 o 13 7 0 87.49 92.75 18.02 o 15 7 0 207.47 210.85 49.76 o 0 8 0 18580.95 20376.73 580.86 o 2 8 0 114.14 105.63 8.06 o 4 8 0 2501.02 2653.77 53.10 o 6 8 0 1529.32 1560.16 39.02 o 8 8 0 2203.23 2299.85 106.90 o 10 8 0 300.33 333.62 21.59 o 12 8 0 200.46 172.43 52.76 o 14 8 0 111.04 103.90 64.14 o 1 9 0 1606.80 1637.51 111.58 o 3 9 0 1037.71 1031.63 36.64 o 5 9 0 15.62 9.95 8.39 o 7 9 0 1212.84 1234.36 33.40 o 9 9 0 65.28 36.42 12.62 o 11 9 0 310.67 289.11 29.98 o 13 9 0 2.83 -63.55 31.78 o 0 10 0 512.52 505.91 46.80 o 2 10 0 258.22 217.19 13.49 o 4 10 0 56.66 51.52 9.48 o 6 10 0 24.31 -5.54 27.57 o 8 10 0 469.01 453.04 25.09 o 10 10 0 272.87 175.09 21.06 o 1 11 0 419.00 410.27 19.18 o 3 11 0 77.35 81.76 14.53 o 5 11 0 35.60 7.79 14.98 o 7 11 0 10.04 -16.18 18.58 o -20 0 1 19.84 -28.17 26.37 o -18 0 1 14.60 22.18 20.98 o -16 0 1 159.86 254.20 29.49 o -14 0 1 1378.37 1416.16 47.85 o -12 0 1 1205.79 1271.27 41.10 o -10 0 1 1536.31 1609.62 39.57 o -8 0 1 19041.11 18965.46 402.90 o -6 0 1 1059.21 1120.60 27.14 o -4 0 1 14107.71 14257.22 358.11 o 6 0 1 10346.46 10296.73 359.52 o 8 0 1 67.22 60.55 7.82 o 10 0 1 3219.01 3046.99 111.97 o 12 0 1 173.80 172.68 9.75 o 14 0 1 184.48 175.67 10.34 o 16 0 1 165.13 139.69 24.02 o 18 0 1 6.37 -1.80 24.57 o -19 1 1 60.70 -1.10 17.56 o -17 1 1 203.99 229.41 21.49 o -15 1 1 535.32 553.07 17.00 o -13 1 1 134.57 159.08 11.39 o -11 1 1 4.42 -2.25 13.48 o -9 1 1 11242.49 11203.22 184.53 o -7 1 1 1957.44 1874.70 38.10 o -5 1 1 649.39 487.71 14.14 o -3 1 1 41.77 85.73 10.23 o 5 1 1 597.57 642.13 29.57 o 7 1 1 909.89 921.99 26.67 o 9 1 1 37.12 49.47 7.79 o 11 1 1 3387.31 3542.52 96.78 o 13 1 1 339.66 332.80 25.49 o 15 1 1 155.34 158.03 17.69 o 17 1 1 20.96 4.55 7.39 o 19 1 1 61.88 51.05 21.31 o -18 2 1 296.51 398.30 21.29 o -16 2 1 1081.66 1159.87 32.74 o -14 2 1 474.46 502.50 42.30 o -12 2 1 286.63 297.56 20.09 o -10 2 1 6055.75 5813.69 150.87 o -8 2 1 3721.38 3608.43 61.90 o -6 2 1 1689.35 1620.17 32.80 o -4 2 1 2396.85 2521.30 48.54 o -2 2 1 1548.12 1505.01 27.10 o 0 2 1 3109.62 2746.46 59.45 o 2 2 1 593.54 520.10 15.05 o 4 2 1 5220.12 5038.16 106.40 o 6 2 1 1663.65 1609.51 75.45 o 8 2 1 4329.36 4458.22 162.45 o 10 2 1 261.39 206.92 16.19 o 12 2 1 3937.98 4185.18 115.47 o 14 2 1 166.41 145.81 14.69 o 16 2 1 375.26 338.35 17.60 o 18 2 1 213.09 236.81 15.90 o -19 3 1 12.85 2.23 15.58 o -17 3 1 832.30 952.79 29.56 o -15 3 1 646.67 681.26 23.11 o -13 3 1 970.61 1048.90 32.14 o -11 3 1 196.86 197.82 10.53 o -9 3 1 7981.66 7829.09 121.59 o -7 3 1 865.88 873.26 17.24 o -5 3 1 2279.73 1994.37 35.97 o -3 3 1 2319.37 2107.15 56.44 o -1 3 1 8539.42 7799.79 142.82 o 1 3 1 2322.80 2036.27 41.25 o 3 3 1 8881.45 8672.70 142.52 o 5 3 1 60.62 77.34 9.89 o 7 3 1 2126.77 1966.42 38.97 o 9 3 1 7.32 18.92 5.57 o 11 3 1 3074.61 3062.12 87.61 o 13 3 1 55.03 54.37 18.88 o 15 3 1 524.58 515.97 24.54 o 17 3 1 92.86 74.21 12.38 o -18 4 1 69.54 62.06 11.95 o -16 4 1 3.27 22.77 12.29 o -14 4 1 1132.12 1186.84 32.14 o -12 4 1 36.05 34.21 10.19 o -10 4 1 1.21 -5.59 11.99 o -8 4 1 11594.20 11601.74 192.76 o -6 4 1 280.31 264.62 7.74 o -4 4 1 3534.15 2767.04 55.42 o -2 4 1 9025.10 8811.11 147.50 o 0 4 1 19640.59 19068.08 341.19 o 2 4 1 11547.15 11832.48 247.04 o 4 4 1 7351.74 6959.65 162.79 o 6 4 1 2374.55 1995.21 41.16 o 8 4 1 9.53 13.80 9.05 o 10 4 1 1959.41 1911.61 87.35 o 12 4 1 24.81 30.05 6.97 o 14 4 1 4.36 9.57 7.93 o 16 4 1 107.13 89.90 18.28 o 18 4 1 51.70 37.16 22.18 o -17 5 1 227.29 221.07 14.91 o -15 5 1 440.72 440.69 18.43 o -13 5 1 65.47 79.62 19.18 o -11 5 1 402.13 433.15 22.50 o -9 5 1 3228.80 3338.71 60.27 o -7 5 1 2131.32 2201.47 46.56 o -5 5 1 1124.85 1037.85 28.28 o -3 5 1 1398.22 1465.52 32.21 o -1 5 1 5986.32 5373.73 101.73 o 1 5 1 545.49 485.49 14.71 o 3 5 1 5671.21 5531.29 114.02 o 5 5 1 325.72 339.77 8.69 o 7 5 1 778.50 809.33 19.34 o 9 5 1 248.78 208.40 16.36 o 11 5 1 1054.67 1048.44 43.74 o 13 5 1 2.99 42.55 22.78 o 15 5 1 65.39 67.13 23.99 o 17 5 1 44.02 49.15 26.38 o -16 6 1 547.43 604.54 73.79 o -14 6 1 219.68 199.55 23.38 o -12 6 1 134.65 136.79 15.72 o -10 6 1 2481.77 2641.33 57.29 o -8 6 1 1147.59 1253.08 44.18 o -6 6 1 358.51 320.70 11.70 o -4 6 1 399.33 435.91 37.50 o -2 6 1 159.04 146.67 8.39 o 0 6 1 814.79 771.13 25.54 o 2 6 1 153.77 111.37 7.81 o 4 6 1 1306.65 1344.19 35.80 o 6 6 1 340.43 338.92 20.70 o 8 6 1 1368.64 1533.84 52.32 o 10 6 1 87.75 100.71 33.87 o 12 6 1 1734.86 1855.77 98.61 o 14 6 1 77.32 54.55 23.38 o 16 6 1 199.86 208.04 36.03 o -15 7 1 171.32 151.13 21.88 o -13 7 1 283.15 248.67 30.28 o -11 7 1 76.92 42.50 20.38 o -9 7 1 3873.01 4098.80 87.61 o -7 7 1 143.76 171.18 20.68 o -5 7 1 420.22 398.54 13.78 o -3 7 1 75.87 67.68 11.69 o -1 7 1 3917.72 3889.64 112.40 o 1 7 1 508.53 461.37 14.55 o 3 7 1 4336.03 4671.33 83.70 o 5 7 1 913.08 947.12 21.48 o 7 7 1 547.57 542.87 30.01 o 9 7 1 73.48 35.90 9.17 o 11 7 1 1775.39 1831.25 70.11 o 13 7 1 188.73 127.10 35.40 o 15 7 1 203.43 200.25 40.82 o -14 8 1 301.29 275.40 26.20 o -12 8 1 324.32 309.74 16.91 o -10 8 1 82.41 69.72 8.35 o -8 8 1 3453.05 3878.31 86.59 o -6 8 1 78.30 62.87 8.88 o -4 8 1 2640.97 2768.41 62.53 o -2 8 1 401.18 416.03 14.23 o 0 8 1 3648.13 3705.37 103.72 o 2 8 1 1492.13 1603.64 37.55 o 4 8 1 341.05 337.93 11.50 o 6 8 1 1749.91 1778.21 37.26 o 8 8 1 2.62 -5.35 10.07 o 10 8 1 748.01 777.01 28.19 o 12 8 1 7.11 62.93 28.18 o 14 8 1 59.20 105.49 34.18 o -13 9 1 16.27 10.19 36.56 o -11 9 1 26.90 36.16 8.49 o -9 9 1 960.23 900.32 28.50 o -7 9 1 887.52 884.83 28.11 o -5 9 1 286.67 277.65 15.78 o -3 9 1 67.70 62.04 18.28 o -1 9 1 2863.79 3103.16 87.16 o 1 9 1 66.55 38.50 8.62 o 3 9 1 2666.58 2825.10 59.53 o 5 9 1 0.61 7.88 9.89 o 7 9 1 142.23 123.42 31.17 o 9 9 1 138.67 141.88 14.92 o 11 9 1 284.33 203.28 39.03 o -10 10 1 568.66 582.55 34.69 o -8 10 1 194.02 211.39 48.26 o -6 10 1 43.52 37.77 20.38 o -4 10 1 153.29 155.16 13.29 o -2 10 1 62.23 63.49 10.81 o 0 10 1 156.53 164.77 13.03 o 2 10 1 21.68 18.97 23.37 o 4 10 1 293.70 287.43 13.85 o 6 10 1 134.12 138.25 8.12 o 8 10 1 245.67 230.61 51.27 o 10 10 1 8.50 86.30 44.36 o -7 11 1 13.12 32.96 18.58 o -5 11 1 93.51 88.71 16.81 o -3 11 1 1.89 -12.93 12.25 o -1 11 1 177.36 176.13 33.27 o 1 11 1 129.21 103.40 13.32 o 3 11 1 202.98 155.70 30.28 o 5 11 1 64.83 50.74 16.42 o 7 11 1 174.91 163.67 23.44 o -20 0 2 25.05 -2.40 30.57 o -18 0 2 1.89 20.98 20.98 o -16 0 2 1240.51 1212.71 46.09 o -14 0 2 288.23 237.50 13.41 o -12 0 2 3052.71 2908.73 85.50 o -10 0 2 1886.51 1688.01 50.54 o -8 0 2 9417.55 9472.21 209.22 o -6 0 2 32746.30 35185.25 741.55 o -4 0 2 22947.13 22853.21 488.10 o 8 0 2 1305.27 1204.57 54.91 o 10 0 2 2314.49 2551.41 108.03 o 12 0 2 0.41 -7.19 8.99 o 14 0 2 154.60 96.52 10.24 o 16 0 2 8.84 26.37 16.18 o 18 0 2 2.42 5.39 20.98 o -19 1 2 41.11 14.45 40.46 o -17 1 2 694.53 642.41 26.47 o -15 1 2 2.77 -5.71 4.54 o -13 1 2 566.91 622.75 16.83 o -11 1 2 118.13 113.86 11.39 o -9 1 2 6351.30 6518.85 103.96 o -7 1 2 55.40 138.48 5.53 o -5 1 2 11231.92 10478.55 161.42 o -3 1 2 50.48 47.08 3.83 o -1 1 2 3869.11 3587.01 75.52 o 1 1 2 46.91 58.31 12.89 o 3 1 2 5447.50 4593.19 157.64 o 5 1 2 95.16 106.72 12.64 o 7 1 2 336.06 303.03 20.63 o 9 1 2 635.66 638.90 22.67 o 11 1 2 969.37 1096.19 33.26 o 13 1 2 83.66 22.36 9.11 o 15 1 2 48.10 34.69 8.76 o 17 1 2 52.06 65.77 9.85 o -20 2 2 127.43 107.08 22.18 o -18 2 2 816.58 847.55 63.33 o -16 2 2 240.94 209.92 11.33 o -14 2 2 1505.94 1628.62 39.88 o -12 2 2 3.45 3.52 4.54 o -10 2 2 2779.92 2912.43 50.03 o -8 2 2 852.79 739.10 16.45 o -6 2 2 3175.44 2943.42 53.31 o -4 2 2 245.14 287.45 8.70 o -2 2 2 11560.76 11915.13 180.89 o 0 2 2 276.91 233.91 6.54 o 2 2 2 2252.66 2122.62 44.96 o 4 2 2 10850.38 10178.10 257.92 o 6 2 2 66.99 55.50 6.59 o 8 2 2 879.36 902.39 37.26 o 10 2 2 1547.32 1667.60 50.20 o 12 2 2 1684.69 1998.77 60.64 o 14 2 2 741.45 605.84 26.71 o 16 2 2 45.01 34.76 10.60 o 18 2 2 318.89 341.59 27.84 o -19 3 2 2.81 -10.06 22.47 o -17 3 2 733.37 642.49 23.99 o -15 3 2 147.34 108.17 9.98 o -13 3 2 7.23 -2.98 7.79 o -11 3 2 79.00 90.28 14.69 o -9 3 2 2699.38 2868.49 53.83 o -7 3 2 372.74 309.55 10.20 o -5 3 2 3868.68 3082.76 54.93 o -3 3 2 1.45 -2.10 9.29 o -1 3 2 15.83 12.49 11.69 o 1 3 2 2020.31 2064.26 40.98 o 3 3 2 12663.91 12398.91 358.86 o 5 3 2 208.53 178.87 20.99 o 7 3 2 1370.37 1506.50 66.82 o 9 3 2 39.67 47.95 8.09 o 11 3 2 1030.24 1124.55 36.08 o 13 3 2 50.12 25.80 8.71 o 15 3 2 199.48 161.77 23.98 o 17 3 2 1.34 -15.26 12.24 o -18 4 2 7.23 17.98 11.02 o -16 4 2 491.64 482.57 19.18 o -14 4 2 83.58 67.49 9.65 o -12 4 2 4907.42 5312.90 111.92 o -10 4 2 937.89 1003.73 38.46 o -8 4 2 9619.57 10134.60 161.28 o -6 4 2 12315.52 12071.35 189.24 o -4 4 2 15889.48 16586.68 299.60 o -2 4 2 8598.29 7860.29 153.36 o 0 4 2 3987.18 3960.35 77.21 o 2 4 2 25446.64 26583.48 976.15 o 4 4 2 187.66 146.50 9.90 o 6 4 2 3424.61 3571.94 109.36 o 8 4 2 2748.01 2953.52 86.67 o 10 4 2 1975.25 2199.04 110.03 o 12 4 2 27.35 -11.39 19.18 o 14 4 2 51.29 -20.38 19.78 o 16 4 2 100.87 53.95 23.38 o -17 5 2 333.11 300.35 28.19 o -15 5 2 195.03 153.38 12.55 o -13 5 2 10.30 -1.47 8.99 o -11 5 2 8.42 20.47 6.59 o -9 5 2 3371.74 3679.84 78.02 o -7 5 2 46.63 28.84 6.05 o -5 5 2 6723.92 6303.28 121.49 o -3 5 2 101.71 81.69 14.99 o -1 5 2 2439.35 2461.48 50.66 o 1 5 2 3157.89 3410.48 68.16 o 3 5 2 9441.55 9180.35 171.04 o 5 5 2 215.09 212.97 9.76 o 7 5 2 671.70 734.35 27.50 o 9 5 2 244.23 201.08 11.60 o 11 5 2 413.92 574.09 41.19 o 13 5 2 23.76 -44.35 23.38 o 15 5 2 95.54 7.19 26.37 o -16 6 2 121.11 121.64 14.39 o -14 6 2 662.34 703.20 24.47 o -12 6 2 14.16 18.02 9.29 o -10 6 2 1174.41 1315.82 28.94 o -8 6 2 289.17 250.70 10.93 o -6 6 2 1307.54 1284.17 40.30 o -4 6 2 7.92 2.11 12.89 o -2 6 2 1159.41 1120.15 26.83 o 0 6 2 16.27 27.05 16.78 o 2 6 2 1215.91 1266.05 33.08 o 4 6 2 4227.07 4294.62 76.34 o 6 6 2 13.60 14.08 7.49 o 8 6 2 554.82 521.02 22.87 o 10 6 2 705.12 760.54 54.56 o 12 6 2 861.91 985.24 67.37 o 14 6 2 362.02 263.88 41.47 o -15 7 2 8.17 0.20 15.85 o -13 7 2 259.96 228.34 14.09 o -11 7 2 17.16 16.65 6.65 o -9 7 2 918.72 1020.68 47.15 o -7 7 2 81.74 87.49 8.96 o -5 7 2 748.24 711.07 20.31 o -3 7 2 119.21 149.27 10.04 o -1 7 2 71.11 61.62 8.51 o 1 7 2 119.80 90.98 9.23 o 3 7 2 1218.14 1192.05 28.90 o 5 7 2 168.78 159.71 11.06 o 7 7 2 157.35 151.47 11.39 o 9 7 2 87.05 109.44 11.72 o 11 7 2 520.73 548.36 46.52 o -14 8 2 94.24 112.22 17.72 o -12 8 2 657.23 702.16 23.57 o -10 8 2 286.25 277.57 20.39 o -8 8 2 1842.85 2136.71 91.47 o -6 8 2 3436.10 3461.57 78.23 o -4 8 2 2877.72 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