#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180849 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018091.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_2018091_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 104.270 _cell_angle_gamma 90.000 _cell_length_a 15.4606 _cell_length_b 9.2495 _cell_length_c 8.4159 _exptl_crystal_F_000 628.00 _reflns_d_resolution_high 0.7404 _cod_data_source_file bm3105I100Ksup2.hkl _cod_data_source_block I100K #BEGIN Tags that were not found in dictionaries: _shelx_title ' vijay5 in C 2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.05 _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 23630.67 22157.24 354.40 o 6 0 0 11880.99 11472.20 184.90 o 8 0 0 22759.90 22017.11 366.06 o 10 0 0 319.21 316.81 11.41 o 12 0 0 2635.37 2683.14 49.36 o 14 0 0 827.53 796.90 21.06 o 16 0 0 27.55 29.24 8.53 o 18 0 0 161.97 116.98 15.88 o 20 0 0 33.49 59.71 20.72 o 3 1 0 2457.05 2230.00 74.33 o 5 1 0 458.94 383.81 6.19 o 7 1 0 5032.01 4748.73 57.01 o 9 1 0 4256.76 3968.69 47.86 o 11 1 0 2230.10 2247.49 46.30 o 13 1 0 286.51 278.71 8.39 o 15 1 0 848.31 854.92 16.59 o 17 1 0 583.11 631.64 37.16 o 19 1 0 507.39 477.56 45.08 o 0 2 0 7424.71 7856.26 294.88 o 2 2 0 4103.63 4293.52 51.63 o 4 2 0 6903.36 7165.02 103.57 o 6 2 0 1072.27 1051.50 15.18 o 8 2 0 5748.22 5438.76 64.52 o 10 2 0 8269.43 8229.90 95.82 o 12 2 0 5045.22 5054.97 65.22 o 14 2 0 324.53 300.99 9.75 o 16 2 0 4710.12 5048.59 105.40 o 18 2 0 6.46 -6.70 12.92 o 1 3 0 13542.92 12451.07 146.18 o 3 3 0 164.70 194.58 4.88 o 5 3 0 812.59 842.13 13.46 o 7 3 0 1176.24 1016.17 16.11 o 9 3 0 5323.66 5115.96 60.73 o 11 3 0 942.06 949.71 15.64 o 13 3 0 1479.78 1542.93 23.84 o 15 3 0 7.64 8.59 7.37 o 17 3 0 100.49 96.28 12.94 o 19 3 0 559.28 470.30 22.60 o 0 4 0 64033.16 67141.47 1193.46 o 2 4 0 960.94 1057.48 14.88 o 4 4 0 10856.94 10234.27 121.75 o 6 4 0 13106.02 13240.34 160.90 o 8 4 0 14318.15 14333.17 174.30 o 10 4 0 1109.04 1115.31 17.77 o 12 4 0 1339.68 1408.05 21.61 o 14 4 0 3494.65 3561.83 55.28 o 16 4 0 735.79 760.79 23.83 o 18 4 0 3.94 36.55 18.28 o 1 5 0 14737.15 14199.15 158.90 o 3 5 0 2748.67 2690.02 62.14 o 5 5 0 1038.80 1047.11 21.93 o 7 5 0 3894.09 3701.15 49.02 o 9 5 0 2753.45 2625.87 38.62 o 11 5 0 1583.69 1588.05 25.73 o 13 5 0 478.94 462.45 12.88 o 15 5 0 14.02 29.64 12.36 o 17 5 0 14.61 19.01 14.20 o 0 6 0 4605.71 4959.63 83.47 o 2 6 0 2596.18 2566.42 32.64 o 4 6 0 762.31 775.60 25.59 o 6 6 0 504.01 511.64 10.35 o 8 6 0 3564.79 3454.66 46.36 o 10 6 0 5129.16 5197.34 71.58 o 12 6 0 3154.52 3327.59 53.49 o 14 6 0 297.33 264.89 16.45 o 16 6 0 2881.00 3044.22 78.57 o 1 7 0 550.15 588.35 11.87 o 3 7 0 29.92 34.52 7.31 o 5 7 0 26.44 30.62 5.56 o 7 7 0 463.18 492.50 11.13 o 9 7 0 2639.77 2750.01 40.22 o 11 7 0 312.93 293.98 10.59 o 13 7 0 549.93 568.21 26.20 o 15 7 0 581.52 658.99 29.66 o 0 8 0 34164.67 38681.73 720.48 o 2 8 0 371.92 372.78 14.01 o 4 8 0 4478.21 4730.60 62.75 o 6 8 0 3005.04 3054.90 42.92 o 8 8 0 6167.27 6082.09 92.62 o 10 8 0 229.38 221.07 18.89 o 12 8 0 775.53 738.91 38.38 o 14 8 0 407.67 399.37 28.03 o 1 9 0 3395.45 3430.31 50.95 o 3 9 0 2104.71 2107.54 44.48 o 5 9 0 101.46 86.04 7.64 o 7 9 0 3218.07 3192.10 54.25 o 9 9 0 627.37 672.91 25.59 o 11 9 0 1089.67 1061.51 35.68 o 13 9 0 5.57 12.36 17.55 o 0 10 0 1295.21 1315.53 45.68 o 2 10 0 792.36 771.10 20.96 o 4 10 0 278.97 254.04 49.96 o 6 10 0 73.60 63.47 8.50 o 8 10 0 1801.81 1788.71 55.28 o 10 10 0 2006.72 1973.24 62.68 o 12 10 0 1404.72 1297.73 56.66 o 1 11 0 1141.71 1188.91 30.44 o 3 11 0 404.96 342.28 16.48 o 5 11 0 80.56 85.32 21.32 o 7 11 0 5.91 13.66 26.81 o 9 11 0 1666.10 1508.79 59.62 o 0 12 0 5687.31 6125.31 226.81 o 2 12 0 8.26 -9.86 37.77 o 4 12 0 1023.22 922.36 43.70 o -20 0 1 308.36 352.15 31.88 o -18 0 1 537.19 491.06 24.86 o -16 0 1 747.71 721.35 25.42 o -14 0 1 3133.24 3154.70 60.12 o -12 0 1 1969.80 1988.60 40.55 o -10 0 1 1094.66 1255.06 27.41 o -8 0 1 24379.47 23587.76 398.90 o -6 0 1 692.84 835.89 20.10 o -4 0 1 14759.91 14236.98 275.95 o 2 0 1 3181.86 3080.37 69.36 o 4 0 1 25.67 31.68 2.46 o 6 0 1 11755.44 11200.47 174.67 o 8 0 1 11.44 13.40 3.66 o 10 0 1 4651.39 4409.76 72.28 o 12 0 1 11.97 24.37 7.32 o 14 0 1 103.49 84.08 8.57 o 16 0 1 797.27 759.13 25.53 o 18 0 1 17.12 30.46 13.41 o -19 1 1 5.24 7.13 14.20 o -17 1 1 1610.30 1709.11 37.75 o -15 1 1 1345.34 1335.96 21.91 o -13 1 1 321.59 330.14 11.58 o -11 1 1 172.81 193.56 6.57 o -9 1 1 18093.82 17785.61 227.25 o -7 1 1 1594.06 1586.92 20.92 o -5 1 1 997.89 850.10 12.32 o -3 1 1 51.43 93.30 3.05 o 3 1 1 39584.47 37633.30 1549.93 o 5 1 1 1283.13 1301.61 16.53 o 7 1 1 1101.98 1027.04 13.70 o 9 1 1 66.83 59.84 6.70 o 11 1 1 7480.57 7680.69 85.91 o 13 1 1 2467.83 2522.26 34.53 o 15 1 1 383.39 362.09 11.58 o 17 1 1 66.58 61.51 11.96 o 19 1 1 778.33 815.93 32.16 o -20 2 1 2361.53 2391.29 99.31 o -18 2 1 3594.33 3797.17 81.63 o -16 2 1 4194.36 4337.72 70.87 o -14 2 1 1696.89 1751.11 27.63 o -12 2 1 252.28 253.12 8.68 o -10 2 1 12753.26 12370.79 147.74 o -8 2 1 4602.63 4517.45 60.03 o -6 2 1 2465.85 2399.85 30.12 o -4 2 1 2542.07 2749.05 33.56 o -2 2 1 1600.48 1452.23 19.50 o 2 2 1 1267.40 1396.13 20.91 o 4 2 1 6803.17 6421.58 73.69 o 6 2 1 3291.60 3248.05 44.66 o 8 2 1 7558.44 7454.72 87.62 o 10 2 1 41.31 36.85 3.82 o 12 2 1 13915.62 14212.04 169.15 o 14 2 1 34.87 30.11 16.45 o 16 2 1 2249.73 2286.33 73.11 o 18 2 1 1399.04 1373.42 78.59 o -19 3 1 46.51 32.39 16.30 o -17 3 1 4731.28 5120.31 92.66 o -15 3 1 1593.06 1628.31 30.69 o -13 3 1 2158.70 2192.66 31.79 o -11 3 1 62.46 84.59 6.70 o -9 3 1 12866.32 12792.73 151.48 o -7 3 1 678.06 686.01 15.84 o -5 3 1 2838.59 2668.74 32.52 o -3 3 1 2932.36 2828.78 34.05 o -1 3 1 8802.57 8969.51 102.86 o 1 3 1 3722.79 3562.74 45.16 o 3 3 1 9918.14 9570.18 120.07 o 5 3 1 3.90 21.24 2.03 o 7 3 1 2433.95 2247.97 29.01 o 9 3 1 395.50 380.21 15.84 o 11 3 1 6570.43 6796.55 84.07 o 13 3 1 1257.23 1249.00 21.61 o 15 3 1 1491.58 1496.07 27.94 o 17 3 1 284.96 257.62 29.85 o 19 3 1 2770.08 2798.90 114.36 o -18 4 1 8.09 16.45 12.92 o -16 4 1 26.51 27.21 10.36 o -14 4 1 3076.55 3071.45 49.98 o -12 4 1 22.90 17.69 6.09 o -10 4 1 201.01 192.19 12.79 o -8 4 1 17411.16 17098.51 204.50 o -6 4 1 165.02 165.30 5.11 o -4 4 1 4097.48 3408.37 59.10 o -2 4 1 10352.93 10087.19 116.22 o 0 4 1 23700.00 22336.28 258.25 o 2 4 1 11743.63 11545.77 138.20 o 4 4 1 10937.21 10463.33 128.29 o 6 4 1 2692.31 2347.48 30.92 o 8 4 1 23.02 22.84 3.14 o 10 4 1 3388.16 3293.81 60.32 o 12 4 1 512.56 457.65 27.42 o 14 4 1 178.88 151.61 7.96 o 16 4 1 613.87 549.12 27.42 o 18 4 1 282.28 245.74 17.26 o -17 5 1 1692.16 1896.37 111.49 o -15 5 1 1522.10 1485.33 47.52 o -13 5 1 228.06 253.99 12.05 o -11 5 1 423.80 429.68 21.93 o -9 5 1 7093.96 7089.06 87.55 o -7 5 1 2362.69 2373.60 38.99 o -5 5 1 1760.16 1824.06 27.42 o -3 5 1 1748.19 1844.94 25.54 o -1 5 1 6953.90 6687.59 80.70 o 1 5 1 1282.74 1259.79 18.25 o 3 5 1 7748.32 7554.87 92.61 o 5 5 1 157.54 202.75 4.86 o 7 5 1 1340.09 1339.36 43.26 o 9 5 1 101.14 94.97 8.53 o 11 5 1 3213.11 3295.02 52.40 o 13 5 1 404.62 384.80 11.72 o 15 5 1 174.85 171.28 14.96 o 17 5 1 237.29 185.67 23.15 o -18 6 1 2598.90 2549.82 157.19 o -16 6 1 2889.05 2979.99 75.29 o -14 6 1 984.88 1005.76 50.57 o -12 6 1 164.58 190.09 10.28 o -10 6 1 6832.39 6954.40 88.65 o -8 6 1 1878.24 1958.94 27.88 o -6 6 1 765.62 725.68 12.79 o -4 6 1 635.15 709.96 13.60 o -2 6 1 179.63 159.81 11.58 o 0 6 1 1224.64 1219.13 18.50 o 2 6 1 563.37 547.79 10.15 o 4 6 1 2209.50 2240.55 29.47 o 6 6 1 1065.19 1125.08 27.42 o 8 6 1 3382.19 3432.84 49.02 o 10 6 1 16.91 23.38 4.59 o 12 6 1 8008.46 8411.28 121.17 o 14 6 1 21.40 17.74 13.40 o 16 6 1 1419.22 1421.79 82.86 o -17 7 1 2123.93 2080.43 111.49 o -15 7 1 511.48 492.38 25.14 o -13 7 1 808.96 835.52 110.27 o -11 7 1 623.94 553.79 23.76 o -9 7 1 9078.28 8951.16 120.23 o -7 7 1 149.42 163.87 7.09 o -5 7 1 689.56 715.97 13.89 o -3 7 1 83.87 92.48 7.92 o -1 7 1 6066.50 7213.55 89.96 o 1 7 1 1051.99 1062.22 17.51 o 3 7 1 7100.76 7737.68 132.21 o 5 7 1 2018.71 2055.65 28.75 o 7 7 1 695.57 702.23 16.60 o 9 7 1 576.40 549.28 12.92 o 11 7 1 5474.66 5498.06 94.57 o 13 7 1 2235.65 2306.98 73.11 o 15 7 1 868.89 809.22 31.85 o -14 8 1 1257.04 1147.75 43.78 o -12 8 1 793.10 796.94 26.59 o -10 8 1 73.21 29.00 13.40 o -8 8 1 7732.16 8038.30 108.14 o -6 8 1 116.61 95.56 8.53 o -4 8 1 4661.67 4970.35 66.84 o -2 8 1 582.50 609.12 21.32 o 0 8 1 6594.75 6648.75 83.64 o 2 8 1 2041.79 2196.03 33.71 o 4 8 1 782.62 799.21 47.52 o 6 8 1 3319.47 3481.24 57.88 o 8 8 1 14.69 19.01 10.14 o 10 8 1 1841.89 1886.25 40.73 o 12 8 1 31.31 19.74 17.06 o 14 8 1 58.43 55.90 18.03 o -13 9 1 61.39 27.12 18.15 o -11 9 1 17.34 23.42 13.07 o -9 9 1 3555.20 3514.35 95.04 o -7 9 1 1717.40 1741.55 32.91 o -5 9 1 695.85 659.59 16.96 o -3 9 1 119.25 107.53 17.06 o -1 9 1 5637.80 5924.54 85.05 o 1 9 1 312.55 290.54 11.58 o 3 9 1 5915.25 6204.97 93.25 o 5 9 1 29.05 25.99 7.31 o 7 9 1 382.22 396.80 18.61 o 9 9 1 204.85 222.44 18.50 o 11 9 1 1566.09 1619.04 79.81 o 13 9 1 394.97 284.72 68.85 o -12 10 1 9.05 25.48 26.81 o -10 10 1 3072.01 3213.89 82.85 o -8 10 1 600.41 579.52 28.63 o -6 10 1 204.89 147.00 13.40 o -4 10 1 520.57 553.86 19.77 o -2 10 1 157.26 156.49 11.16 o 0 10 1 415.45 392.77 18.89 o 2 10 1 149.23 138.58 32.90 o 4 10 1 982.56 1001.33 32.17 o 6 10 1 673.49 689.82 31.68 o 8 10 1 1155.28 1134.68 42.64 o 10 10 1 1.51 11.87 19.74 o -9 11 1 3078.52 2955.77 94.40 o -7 11 1 15.32 29.27 19.58 o -5 11 1 271.01 234.08 17.60 o -3 11 1 19.70 19.50 10.75 o -1 11 1 462.15 444.95 18.78 o 1 11 1 492.00 400.86 38.99 o 3 11 1 529.01 534.57 28.01 o 5 11 1 250.66 247.26 62.14 o 7 11 1 421.39 436.81 44.48 o -4 12 1 887.19 746.05 39.22 o -2 12 1 1273.48 1283.83 109.67 o 0 12 1 3497.57 3461.46 92.88 o 2 12 1 1698.14 1625.93 58.74 o 4 12 1 1718.42 1576.53 60.55 o -20 0 2 32.61 -9.75 20.71 o -18 0 2 62.90 57.27 14.63 o -16 0 2 3362.21 3363.07 79.37 o -14 0 2 344.32 314.37 13.77 o -12 0 2 5739.32 5913.39 108.85 o -10 0 2 3060.91 2980.46 53.03 o -8 0 2 11159.06 10552.23 181.31 o -6 0 2 40788.05 39173.62 745.97 o -4 0 2 26956.01 24975.63 415.97 o -2 0 2 16685.44 17089.49 263.87 o 0 0 2 695.27 645.81 11.69 o 4 0 2 10792.49 10329.24 162.55 o 6 0 2 11850.03 11372.28 175.78 o 8 0 2 1841.68 1698.59 30.71 o 10 0 2 5107.63 5190.82 84.77 o 12 0 2 487.44 467.90 13.05 o 14 0 2 230.21 187.65 7.55 o 16 0 2 53.56 49.96 8.54 o 18 0 2 20.35 -3.66 25.59 o -19 1 2 615.59 573.35 24.29 o -17 1 2 2870.42 2982.87 53.40 o -15 1 2 58.51 40.80 6.04 o -13 1 2 1447.21 1505.52 23.26 o -11 1 2 98.97 112.17 16.45 o -9 1 2 8221.21 7981.01 98.94 o -7 1 2 10.10 37.24 7.92 o -5 1 2 13677.02 13330.25 158.51 o -3 1 2 7.83 5.48 3.05 o -1 1 2 3895.71 3574.67 40.00 o 1 1 2 444.43 466.12 11.58 o 3 1 2 8989.18 7805.61 84.62 o 5 1 2 72.31 80.75 6.09 o 7 1 2 583.56 489.97 7.31 o 9 1 2 662.19 624.83 10.97 o 11 1 2 3983.21 4015.94 62.75 o 13 1 2 37.29 32.50 4.96 o 15 1 2 396.43 318.90 14.01 o 17 1 2 122.09 125.62 22.54 o -20 2 2 340.71 290.05 20.78 o -18 2 2 5055.21 5303.29 105.52 o -16 2 2 282.28 289.67 15.03 o -14 2 2 4318.36 4473.47 58.71 o -12 2 2 31.34 42.65 4.97 o -10 2 2 4247.79 4226.90 56.32 o -8 2 2 1744.09 1760.73 26.27 o -6 2 2 4193.24 4108.52 51.20 o -4 2 2 299.60 366.38 6.93 o -2 2 2 14329.67 16583.33 180.65 o 0 2 2 509.63 416.65 6.30 o 2 2 2 1661.06 1887.18 26.81 o 4 2 2 18581.10 15365.23 1978.24 o 6 2 2 681.44 702.04 11.20 o 8 2 2 2125.63 2010.96 25.16 o 10 2 2 2593.73 2604.58 32.42 o 12 2 2 9746.75 9940.92 117.71 o 14 2 2 1773.30 1672.78 30.46 o 16 2 2 793.79 747.71 24.10 o 18 2 2 2582.16 2856.04 173.03 o -19 3 2 365.55 315.74 20.75 o -17 3 2 3021.54 3195.57 64.85 o -15 3 2 67.87 71.55 13.40 o -13 3 2 16.00 4.63 6.42 o -11 3 2 274.99 324.19 10.15 o -9 3 2 3334.15 3327.47 46.02 o -7 3 2 887.36 892.45 21.93 o -5 3 2 5012.95 4476.29 57.88 o -3 3 2 8.93 5.48 2.59 o -1 3 2 48.05 82.25 3.50 o 1 3 2 1475.84 1437.13 18.09 o 3 3 2 17614.82 16552.86 199.82 o 5 3 2 1274.90 1313.19 16.51 o 7 3 2 1889.77 1948.35 26.14 o 9 3 2 0.49 6.63 4.87 o 11 3 2 4140.04 4182.32 54.16 o 13 3 2 103.65 90.90 5.89 o 15 3 2 1307.59 1287.50 69.45 o 17 3 2 52.62 26.29 12.88 o -18 4 2 184.32 204.37 20.71 o -16 4 2 1385.60 1350.01 42.04 o -14 4 2 473.68 479.65 17.03 o -12 4 2 10703.53 10935.49 140.00 o -10 4 2 1835.68 1893.43 29.16 o -8 4 2 13588.86 13388.43 152.46 o -6 4 2 17412.65 17360.37 197.00 o -4 4 2 21035.48 21068.44 233.59 o -2 4 2 9575.56 9387.69 107.37 o 0 4 2 6252.59 6250.29 73.73 o 2 4 2 32029.66 31452.70 378.11 o 4 4 2 1386.14 1334.07 19.79 o 6 4 2 4735.88 4750.70 59.63 o 8 4 2 4639.56 4769.25 60.14 o 10 4 2 4890.81 5117.80 64.53 o 12 4 2 152.82 157.52 6.20 o 14 4 2 38.04 21.54 17.67 o 16 4 2 350.07 335.91 23.23 o -19 5 2 229.57 187.74 57.88 o -17 5 2 2014.61 2109.09 104.18 o -15 5 2 349.22 309.67 16.59 o -13 5 2 88.54 97.36 26.81 o -11 5 2 3.43 2.65 6.42 o -9 5 2 5732.26 5919.80 70.42 o -7 5 2 165.02 169.84 6.85 o -5 5 2 10050.61 9891.54 115.50 o -3 5 2 53.43 61.34 7.92 o -1 5 2 3498.18 3268.94 40.77 o 1 5 2 3060.87 3075.12 40.91 o 3 5 2 15838.92 15410.99 192.04 o 5 5 2 7.64 17.87 12.79 o 7 5 2 1399.96 1446.35 21.82 o 9 5 2 434.14 399.15 9.76 o 11 5 2 2297.03 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