#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/05/2230517.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_2230517_Fobs loop_ _publ_author_name 'Reynolds, Bryan J.' 'Bond, Marcus R.' _publ_section_title ; Bis(1-methylpiperidinium) tetrachloridocuprate(II) ; _journal_coeditor_code WM2484 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m725 _journal_page_last m726 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.865 _cell_angle_gamma 90.000 _cell_length_a 12.2264 _cell_length_b 11.3442 _cell_length_c 13.3455 _exptl_crystal_F_000 844.00 _reflns_d_resolution_high 0.6101 _[local]_cod_data_source_file wm2484Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' reynold3lt in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.87 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 3 0 0 17296.12 18099.64 298.12 o 4 0 0 1628.30 1446.14 25.90 o 5 0 0 20621.32 21405.74 337.44 o 6 0 0 18256.99 18812.03 301.54 o 7 0 0 1005.59 1180.85 21.97 o 8 0 0 925.24 868.69 21.35 o 9 0 0 4280.37 4184.98 86.93 o 10 0 0 6090.43 5900.95 121.81 o 11 0 0 340.75 383.96 23.70 o 12 0 0 329.32 316.71 23.60 o 13 0 0 52.46 39.95 15.60 o 14 0 0 27.15 32.15 19.49 o 15 0 0 420.47 423.91 30.51 o 16 0 0 2062.64 2043.81 71.25 o 17 0 0 322.80 249.46 32.25 o 18 0 0 314.99 329.37 36.20 o 19 0 0 44.37 25.33 30.21 o 3 1 0 1087.53 1065.06 13.07 o 4 1 0 3567.94 3614.28 41.36 o 5 1 0 87.12 77.61 3.49 o 6 1 0 160.57 165.98 5.85 o 7 1 0 453.66 455.86 8.54 o 8 1 0 737.42 740.31 17.55 o 9 1 0 1592.49 1580.92 28.95 o 10 1 0 261.21 258.18 11.80 o 11 1 0 2247.45 2196.48 42.26 o 12 1 0 5.60 -11.89 11.89 o 13 1 0 110.96 102.73 27.28 o 14 1 0 26.26 7.85 13.04 o 15 1 0 64.37 44.25 14.12 o 16 1 0 0.02 -5.43 15.49 o 17 1 0 677.01 673.55 29.31 o 18 1 0 206.25 163.26 21.36 o 19 1 0 300.00 263.02 25.82 o 1 2 0 50.28 33.38 14.13 o 2 2 0 33845.88 34027.45 406.69 o 3 2 0 2748.65 2716.28 29.82 o 4 2 0 22749.81 23160.60 246.75 o 5 2 0 1828.81 1759.89 20.99 o 6 2 0 4922.58 4614.48 53.06 o 7 2 0 6984.45 7156.77 81.88 o 8 2 0 58.00 59.89 6.32 o 9 2 0 2408.12 2361.51 42.73 o 10 2 0 3.04 11.97 14.13 o 11 2 0 2.08 -9.28 9.28 o 12 2 0 289.21 301.46 15.64 o 13 2 0 411.86 404.43 18.40 o 14 2 0 382.21 401.61 19.50 o 15 2 0 469.82 471.14 23.88 o 16 2 0 316.52 296.98 19.54 o 17 2 0 288.60 269.05 20.45 o 18 2 0 8.30 17.94 16.36 o 19 2 0 88.23 56.26 19.90 o 1 3 0 9116.73 8891.26 92.92 o 2 3 0 4531.91 4791.71 52.94 o 3 3 0 2815.61 2565.63 28.84 o 4 3 0 721.88 692.01 8.98 o 5 3 0 24609.44 24498.56 255.14 o 6 3 0 901.26 910.80 12.15 o 7 3 0 532.39 473.79 9.32 o 8 3 0 802.55 786.55 14.74 o 9 3 0 45.01 49.21 11.21 o 10 3 0 1.51 6.26 14.62 o 11 3 0 1783.83 1796.81 31.84 o 12 3 0 3394.75 3444.34 87.34 o 13 3 0 1120.56 1114.95 34.12 o 14 3 0 9.58 -0.21 7.93 o 15 3 0 2108.25 2274.28 55.58 o 16 3 0 9.33 18.51 14.47 o 17 3 0 1131.83 1258.34 37.83 o 18 3 0 0.23 -7.25 16.86 o 19 3 0 119.09 143.87 43.85 o 0 4 0 548.00 598.50 9.86 o 1 4 0 2065.63 2083.51 22.94 o 2 4 0 73.26 64.67 2.39 o 3 4 0 824.51 803.59 11.70 o 4 4 0 2710.12 2685.30 30.19 o 5 4 0 282.37 305.23 8.77 o 6 4 0 1390.95 1259.50 22.43 o 7 4 0 286.13 324.70 7.09 o 8 4 0 307.28 315.04 17.54 o 9 4 0 113.09 107.23 6.16 o 10 4 0 919.90 934.91 18.00 o 11 4 0 977.09 1003.56 20.69 o 12 4 0 173.66 165.70 18.03 o 13 4 0 1283.86 1310.89 36.56 o 14 4 0 736.35 711.20 92.59 o 15 4 0 0.04 -5.02 33.61 o 16 4 0 589.53 636.10 25.49 o 17 4 0 1.17 -7.81 16.49 o 18 4 0 177.06 161.57 25.82 o 19 4 0 3.89 6.27 25.28 o 1 5 0 7570.25 7400.98 79.74 o 2 5 0 84.82 84.40 3.10 o 3 5 0 18.05 15.07 2.62 o 4 5 0 8848.33 9111.36 98.99 o 5 5 0 7.71 15.78 4.38 o 6 5 0 873.22 867.30 16.09 o 7 5 0 4.12 2.92 3.49 o 8 5 0 1879.72 1819.71 25.91 o 9 5 0 3.27 6.56 7.79 o 10 5 0 6.42 11.69 5.23 o 11 5 0 2162.62 2156.63 35.45 o 12 5 0 0.03 0.31 6.18 o 13 5 0 238.10 194.17 31.18 o 14 5 0 203.07 194.47 21.44 o 15 5 0 80.32 36.28 16.09 o 16 5 0 355.53 301.70 23.68 o 17 5 0 1211.55 1185.26 87.73 o 18 5 0 391.18 355.30 31.00 o 19 5 0 203.40 184.05 31.10 o 0 6 0 24536.49 24698.83 334.15 o 1 6 0 40.45 54.09 2.92 o 2 6 0 4057.06 3980.69 46.13 o 3 6 0 1979.47 1993.33 29.76 o 4 6 0 462.29 432.44 8.08 o 5 6 0 1096.58 1132.19 21.45 o 6 6 0 1721.43 1730.99 25.54 o 7 6 0 2344.24 2438.60 33.25 o 8 6 0 1361.85 1345.38 20.30 o 9 6 0 258.06 244.04 6.42 o 10 6 0 521.33 521.42 12.67 o 11 6 0 201.89 157.23 14.62 o 12 6 0 1295.78 1357.40 33.77 o 13 6 0 400.05 414.64 20.16 o 14 6 0 124.29 90.02 15.86 o 15 6 0 12.86 23.63 29.72 o 16 6 0 1881.94 1960.43 53.17 o 17 6 0 545.54 511.78 61.40 o 18 6 0 934.90 1070.60 46.56 o 1 7 0 9685.90 9388.34 103.94 o 2 7 0 85.41 82.18 4.01 o 3 7 0 139.52 141.56 9.74 o 4 7 0 1212.55 1205.47 17.36 o 5 7 0 1491.24 1465.08 25.84 o 6 7 0 115.42 136.21 4.58 o 7 7 0 2255.92 2331.94 38.05 o 8 7 0 56.74 41.95 13.15 o 9 7 0 3054.31 3099.62 51.12 o 10 7 0 607.99 611.13 42.88 o 11 7 0 2459.04 2473.26 49.59 o 12 7 0 1764.22 1808.91 57.53 o 13 7 0 101.10 68.99 15.45 o 14 7 0 379.80 362.69 22.85 o 15 7 0 16.05 -1.86 34.10 o 16 7 0 20.67 -17.54 23.38 o 17 7 0 14.31 -20.01 20.01 o 18 7 0 25.11 -29.60 82.33 o 0 8 0 1138.02 1073.36 22.01 o 1 8 0 1033.64 1079.82 15.63 o 2 8 0 278.25 265.87 10.23 o 3 8 0 659.69 667.58 11.58 o 4 8 0 1320.63 1331.34 20.44 o 5 8 0 347.97 348.45 9.70 o 6 8 0 2068.22 2029.50 48.77 o 7 8 0 136.95 115.27 9.04 o 8 8 0 2190.20 2166.08 32.75 o 9 8 0 221.47 224.69 9.78 o 10 8 0 31.53 30.58 10.37 o 11 8 0 670.65 642.97 19.53 o 12 8 0 62.27 68.00 26.31 o 13 8 0 1129.72 1166.14 34.07 o 14 8 0 326.78 315.37 21.93 o 15 8 0 2.40 -17.29 17.29 o 16 8 0 965.67 994.67 43.05 o 17 8 0 0.50 16.56 21.36 o 1 9 0 3734.10 3717.96 46.42 o 2 9 0 50.88 48.51 5.14 o 3 9 0 9692.83 9671.24 120.66 o 4 9 0 561.64 579.95 14.13 o 5 9 0 9127.64 9325.97 124.90 o 6 9 0 411.97 417.37 21.44 o 7 9 0 2572.22 2543.08 43.09 o 8 9 0 1185.99 1208.74 26.92 o 9 9 0 197.91 188.22 21.44 o 10 9 0 1270.18 1310.95 29.11 o 11 9 0 1018.34 1033.42 54.10 o 12 9 0 84.09 106.23 36.54 o 13 9 0 931.88 974.95 34.62 o 14 9 0 312.10 278.77 58.47 o 15 9 0 171.22 165.25 22.23 o 16 9 0 227.54 206.80 31.18 o 17 9 0 402.44 365.20 29.10 o 0 10 0 383.54 360.56 12.20 o 1 10 0 680.07 626.11 35.58 o 2 10 0 725.76 657.09 13.20 o 3 10 0 347.50 329.30 9.18 o 4 10 0 2428.43 2491.69 39.51 o 5 10 0 91.59 79.53 15.59 o 6 10 0 2727.94 2768.40 53.66 o 7 10 0 504.20 501.83 16.98 o 8 10 0 248.46 276.99 37.03 o 9 10 0 34.05 51.14 10.16 o 10 10 0 130.89 137.39 11.95 o 11 10 0 0.10 6.27 15.10 o 12 10 0 261.74 218.00 32.64 o 13 10 0 21.79 6.06 18.49 o 14 10 0 525.03 540.81 28.98 o 15 10 0 14.76 -10.25 18.00 o 16 10 0 77.30 64.60 48.23 o 1 11 0 6754.18 6760.44 106.47 o 2 11 0 0.23 -1.17 5.13 o 3 11 0 222.92 216.47 9.74 o 4 11 0 3920.26 3960.68 76.62 o 5 11 0 1340.30 1313.72 38.02 o 6 11 0 223.60 232.26 11.59 o 7 11 0 111.72 109.36 10.30 o 8 11 0 156.32 170.46 20.46 o 9 11 0 66.19 37.95 12.80 o 10 11 0 407.65 417.17 19.98 o 11 11 0 489.58 484.97 25.82 o 12 11 0 181.42 166.16 16.72 o 13 11 0 270.14 273.76 56.03 o 14 11 0 196.72 215.39 24.74 o 15 11 0 38.91 8.07 23.07 o 16 11 0 1.63 -22.17 22.17 o 0 12 0 6344.74 6284.85 145.53 o 1 12 0 56.79 58.97 12.18 o 2 12 0 933.66 972.90 24.69 o 3 12 0 538.51 546.63 17.50 o 4 12 0 712.67 725.67 19.01 o 5 12 0 155.28 168.09 10.60 o 6 12 0 720.70 743.83 21.30 o 7 12 0 748.37 764.62 21.63 o 8 12 0 542.79 522.36 18.88 o 9 12 0 145.37 124.85 15.81 o 10 12 0 1340.25 1365.00 37.97 o 11 12 0 62.52 48.17 24.85 o 12 12 0 530.97 544.12 29.30 o 13 12 0 14.04 20.95 38.00 o 14 12 0 4.38 40.45 26.31 o 15 12 0 4.20 31.62 45.31 o 1 13 0 13.10 11.36 11.21 o 2 13 0 1.45 6.88 17.05 o 3 13 0 11.38 17.41 9.89 o 4 13 0 252.68 260.75 18.03 o 5 13 0 269.72 250.29 26.31 o 6 13 0 1118.06 1164.81 43.38 o 7 13 0 887.10 939.76 39.96 o 8 13 0 421.35 396.39 19.15 o 9 13 0 778.91 783.84 35.09 o 10 13 0 324.65 313.42 28.75 o 11 13 0 236.58 249.79 67.72 o 12 13 0 138.10 146.69 23.04 o 13 13 0 269.34 277.62 35.57 o 14 13 0 8.74 -7.93 50.18 o 0 14 0 557.37 612.70 55.06 o 1 14 0 391.32 370.16 26.31 o 2 14 0 16.18 7.50 13.32 o 3 14 0 28.69 27.68 11.65 o 4 14 0 80.33 56.78 10.97 o 5 14 0 91.64 114.19 13.06 o 6 14 0 547.79 538.08 22.41 o 7 14 0 28.18 31.51 23.87 o 8 14 0 263.45 263.27 16.64 o 9 14 0 194.42 206.80 15.91 o 10 14 0 1.25 42.01 14.01 o 11 14 0 136.54 126.06 20.34 o 12 14 0 0.73 -20.32 20.32 o 13 14 0 440.29 334.82 53.11 o 1 15 0 22.33 13.86 12.17 o 2 15 0 469.18 463.90 34.60 o 3 15 0 8.35 -1.02 14.80 o 4 15 0 68.40 87.24 34.10 o 5 15 0 2080.76 2241.37 48.78 o 6 15 0 104.60 74.02 16.19 o 7 15 0 68.48 39.95 15.16 o 8 15 0 1.75 1.62 14.11 o 9 15 0 134.22 128.09 16.81 o 10 15 0 27.51 36.98 16.09 o 11 15 0 588.39 535.57 87.22 o 0 16 0 32.36 20.94 24.36 o 1 16 0 30.34 42.74 16.56 o 2 16 0 435.53 444.81 20.78 o 3 16 0 49.37 50.00 12.18 o 4 16 0 555.98 610.52 46.78 o 5 16 0 67.72 37.30 14.62 o 6 16 0 594.35 541.75 27.29 o 7 16 0 128.73 121.50 15.94 o 8 16 0 335.88 351.08 24.85 o 9 16 0 21.56 0.85 22.32 o 10 16 0 141.45 91.22 23.65 o 1 17 0 182.25 176.66 23.39 o 2 17 0 3.25 -13.16 17.11 o 3 17 0 65.85 81.29 16.55 o 4 17 0 109.23 100.43 14.72 o 5 17 0 12.94 -5.57 25.33 o 6 17 0 23.94 28.22 54.08 o 7 17 0 0.52 -3.09 19.20 o 8 17 0 70.39 42.01 27.77 o 0 18 0 1505.66 1753.73 97.13 o 1 18 0 0.70 20.40 19.17 o 2 18 0 280.35 244.75 40.93 o 3 18 0 2.66 9.93 17.29 o 4 18 0 503.30 468.53 33.67 o -19 1 1 101.05 40.53 20.64 o -18 1 1 0.04 -18.26 18.26 o -17 1 1 1826.93 1993.83 53.26 o -16 1 1 161.95 140.82 34.59 o -15 1 1 2394.99 2532.76 111.18 o -14 1 1 128.54 86.88 28.74 o -13 1 1 1974.86 2041.91 42.84 o -12 1 1 987.34 980.48 25.76 o -11 1 1 6999.92 6890.60 111.78 o -10 1 1 88.01 60.03 24.36 o -9 1 1 1701.61 1695.39 36.58 o -8 1 1 1058.84 1040.49 17.21 o -7 1 1 4290.74 4169.90 46.99 o -6 1 1 1546.18 1552.32 22.93 o -5 1 1 15933.05 15714.55 167.43 o -4 1 1 684.22 713.51 9.39 o -3 1 1 4938.93 4711.98 48.13 o 2 1 1 859.18 797.27 23.91 o 3 1 1 12077.60 11680.12 132.85 o 4 1 1 24445.05 24645.24 285.33 o 5 1 1 13717.61 13315.12 153.63 o 6 1 1 2178.82 2058.06 26.70 o 7 1 1 786.20 727.40 11.70 o 8 1 1 4112.74 4105.24 60.20 o 9 1 1 23.45 26.98 9.74 o 10 1 1 4786.91 4774.40 70.44 o 11 1 1 430.00 430.48 14.34 o 12 1 1 4.33 29.79 10.98 o 13 1 1 164.13 140.05 14.45 o 14 1 1 131.87 112.58 23.87 o 15 1 1 12.13 -2.44 13.78 o 16 1 1 16.56 -2.35 16.08 o 17 1 1 303.87 249.70 53.59 o 18 1 1 47.99 74.05 20.68 o 19 1 1 2.56 35.67 19.15 o -19 2 1 6.87 23.91 37.51 o -18 2 1 242.17 243.88 24.36 o -17 2 1 384.95 372.98 22.62 o -16 2 1 2643.81 2899.79 64.70 o -15 2 1 88.05 102.10 23.39 o -14 2 1 97.09 72.73 13.43 o -13 2 1 580.17 596.51 21.43 o -12 2 1 1254.58 1263.35 45.33 o -11 2 1 402.66 351.27 15.36 o -10 2 1 1129.65 1132.99 42.90 o -9 2 1 20.08 31.18 6.52 o -8 2 1 10.57 21.48 5.02 o -7 2 1 2987.94 3012.77 34.59 o -6 2 1 5996.92 6000.67 65.96 o -5 2 1 807.58 840.07 10.75 o -4 2 1 181.15 150.87 3.23 o -3 2 1 12889.99 13242.02 133.19 o -2 2 1 11726.95 11485.99 117.46 o -1 2 1 90.92 80.26 9.75 o 1 2 1 2427.47 2133.87 26.92 o 2 2 1 16132.20 15975.81 164.39 o 3 2 1 2286.39 2281.87 25.61 o 4 2 1 16514.50 16286.07 177.18 o 5 2 1 1995.49 1857.46 22.48 o 6 2 1 2987.64 2751.87 33.99 o 7 2 1 491.30 517.02 10.91 o 8 2 1 1664.29 1651.21 47.79 o 9 2 1 1622.48 1592.23 28.44 o 10 2 1 1138.13 1184.72 24.15 o 11 2 1 339.56 332.26 42.39 o 12 2 1 853.66 895.72 24.94 o 13 2 1 16.61 21.44 9.35 o 14 2 1 349.74 340.62 16.34 o 15 2 1 51.73 40.61 11.66 o 16 2 1 834.83 901.43 32.67 o 17 2 1 9.13 -0.67 24.85 o 18 2 1 561.67 550.01 44.34 o 19 2 1 27.91 14.48 18.71 o -19 3 1 7.14 -18.49 18.49 o -18 3 1 207.75 205.92 22.94 o -17 3 1 57.38 54.80 35.56 o -16 3 1 68.01 87.68 28.74 o -15 3 1 90.74 75.01 11.26 o -14 3 1 52.88 48.43 17.05 o -13 3 1 169.11 164.01 12.14 o -12 3 1 0.63 5.88 10.96 o -11 3 1 685.73 685.82 18.93 o -10 3 1 10.27 3.85 9.26 o -9 3 1 252.68 232.43 9.17 o -8 3 1 46.82 58.84 5.77 o -7 3 1 47.07 47.93 4.15 o -6 3 1 79.42 88.17 3.31 o -5 3 1 1151.82 1171.69 13.78 o -4 3 1 244.88 264.80 5.85 o -3 3 1 18.73 24.86 2.07 o -2 3 1 318.17 323.63 4.81 o -1 3 1 1025.70 1060.06 13.32 o 0 3 1 1300.18 1349.38 19.53 o 1 3 1 4576.51 4818.63 50.38 o 2 3 1 728.01 730.20 9.13 o 3 3 1 250.89 301.67 4.65 o 4 3 1 2553.28 2596.97 29.16 o 5 3 1 398.59 427.42 6.83 o 6 3 1 4492.96 4587.50 50.18 o 7 3 1 949.81 968.62 16.66 o 8 3 1 175.18 155.71 6.23 o 9 3 1 290.13 272.51 15.10 o 10 3 1 68.48 44.35 7.53 o 11 3 1 369.18 396.07 15.11 o 12 3 1 41.92 38.75 8.63 o 13 3 1 1185.77 1171.09 26.01 o 14 3 1 22.62 15.65 12.18 o 15 3 1 234.63 233.67 15.59 o 16 3 1 7.83 12.67 18.51 o 17 3 1 35.90 14.61 42.87 o 18 3 1 248.47 184.02 20.15 o 19 3 1 30.45 -12.94 47.74 o -19 4 1 43.33 1.02 38.00 o -18 4 1 433.42 467.26 25.88 o -17 4 1 77.30 105.44 18.01 o -16 4 1 1462.58 1563.99 76.04 o -15 4 1 11.53 4.29 23.38 o -14 4 1 760.31 789.59 24.06 o -13 4 1 2464.25 2517.38 47.93 o -12 4 1 350.56 334.73 12.85 o -11 4 1 1660.56 1766.89 43.88 o -10 4 1 337.61 312.49 20.46 o -9 4 1 65.75 63.00 5.33 o -8 4 1 166.88 180.78 5.43 o -7 4 1 480.06 478.14 9.75 o -6 4 1 962.69 881.83 11.34 o -5 4 1 1584.35 1675.13 19.80 o -4 4 1 2081.72 2036.91 24.84 o -3 4 1 1870.25 1786.13 40.02 o -2 4 1 2068.89 1999.78 36.62 o -1 4 1 115.17 122.34 2.89 o 0 4 1 33353.56 33815.63 357.50 o 1 4 1 6271.75 6544.49 67.85 o 2 4 1 3893.21 3774.88 40.70 o 3 4 1 3472.19 3610.92 44.97 o 4 4 1 7200.04 7023.16 77.25 o 5 4 1 2349.82 2243.27 26.64 o 6 4 1 17681.46 17657.60 203.17 o 7 4 1 17.00 13.99 4.26 o 8 4 1 249.26 267.38 7.28 o 9 4 1 4277.71 4184.97 82.04 o 10 4 1 1138.28 1156.51 20.83 o 11 4 1 137.75 134.94 8.47 o 12 4 1 1303.52 1355.46 26.22 o 13 4 1 207.21 223.77 22.41 o 14 4 1 102.72 77.25 9.41 o 15 4 1 611.42 605.73 24.66 o 16 4 1 1758.70 1843.36 46.33 o 17 4 1 113.63 105.99 19.97 o 18 4 1 227.15 249.11 23.50 o 19 4 1 102.21 41.11 23.16 o -19 5 1 12.57 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