#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212490.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_2212490_Fobs loop_ _publ_author_name 'Rademeyer, Melanie' _publ_section_title ; catena-Poly[cyclohexylammonium [cadmate(II)-tri-\m-bromido]] ; _journal_coeditor_code BT2271 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m829 _journal_page_last m831 _journal_volume 63 _journal_year 2007 _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 128.276 _cell_angle_gamma 90.000 _cell_length_a 6.8783 _cell_length_b 21.3163 _cell_length_c 10.0532 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.6682 _[local]_cod_data_source_file bt2271Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' proffit in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.16 _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 1 0 0 174.11 357.77 19.90 o 2 0 0 57199.67 51616.78 350.17 o 3 0 0 7974.62 8518.56 247.37 o 4 0 0 41348.80 39326.25 377.13 o 5 0 0 162.93 141.18 40.22 o 6 0 0 2671.27 2501.65 78.76 o 7 0 0 2924.98 2840.63 116.36 o 1 1 0 316.44 565.43 18.03 o 2 1 0 85.87 158.57 9.75 o 3 1 0 4849.42 5131.83 66.29 o 4 1 0 2053.19 2104.14 39.08 o 5 1 0 52.79 78.77 28.37 o 6 1 0 86.02 82.58 40.07 o 7 1 0 83.15 124.42 57.00 o 1 2 0 128.17 452.73 18.75 o 2 2 0 64829.22 53698.61 131.30 o 3 2 0 2790.99 2742.46 27.43 o 4 2 0 25565.79 25241.08 184.05 o 5 2 0 958.07 981.64 36.26 o 6 2 0 3894.31 3974.87 109.40 o 7 2 0 1215.72 1261.50 66.40 o 1 3 0 4781.32 5044.64 59.69 o 2 3 0 158.38 165.04 13.33 o 3 3 0 18543.11 17543.45 110.52 o 4 3 0 6037.53 5850.80 109.39 o 5 3 0 859.44 885.98 35.34 o 6 3 0 152.58 177.67 39.98 o 7 3 0 546.70 626.88 60.08 o 1 4 0 6485.12 6663.33 91.80 o 2 4 0 73572.66 62307.90 102.64 o 3 4 0 10.32 11.73 11.53 o 4 4 0 6776.16 6526.97 67.25 o 5 4 0 2745.34 2839.37 47.80 o 6 4 0 5171.87 5134.23 88.80 o 7 4 0 3.77 -6.21 56.37 o 1 5 0 2762.40 2935.07 63.77 o 2 5 0 4675.51 4494.48 65.48 o 3 5 0 5004.13 5276.76 41.50 o 4 5 0 1489.74 1428.70 23.01 o 5 5 0 2217.25 2306.88 44.53 o 6 5 0 293.87 294.00 48.31 o 7 5 0 570.03 582.88 58.69 o 0 6 0 653.57 790.41 15.31 o 1 6 0 9311.36 8978.64 46.42 o 2 6 0 27623.49 25794.06 264.09 o 3 6 0 283.60 263.17 14.15 o 4 6 0 2558.51 2614.84 43.46 o 5 6 0 745.31 744.75 36.45 o 6 6 0 3340.19 3465.65 83.97 o 7 6 0 383.60 453.58 78.37 o 1 7 0 12045.34 12352.27 191.56 o 2 7 0 1259.73 1312.29 19.02 o 3 7 0 16.88 29.50 15.51 o 4 7 0 601.71 585.87 25.61 o 5 7 0 3623.17 3693.53 74.72 o 6 7 0 787.12 826.68 65.88 o 7 7 0 231.82 213.45 78.07 o 0 8 0 1058.29 1184.77 38.93 o 1 8 0 4026.36 4203.63 139.47 o 2 8 0 822.86 727.96 25.32 o 3 8 0 592.90 594.88 19.85 o 4 8 0 3100.94 3048.44 36.05 o 5 8 0 797.74 806.94 51.79 o 6 8 0 1449.46 1468.60 76.75 o 7 8 0 107.91 72.50 74.09 o 1 9 0 3036.07 3026.97 42.70 o 2 9 0 226.51 220.14 14.65 o 3 9 0 1993.28 1886.70 27.58 o 4 9 0 1779.78 1753.14 36.08 o 5 9 0 251.84 296.09 48.68 o 6 9 0 9.97 -23.42 58.67 o 7 9 0 11.14 -4.57 75.14 o 0 10 0 2399.95 2512.06 76.39 o 1 10 0 1089.78 1083.68 54.44 o 2 10 0 4875.41 4837.42 77.33 o 3 10 0 258.40 217.32 19.55 o 4 10 0 2130.51 2105.67 40.09 o 5 10 0 2899.36 3011.88 73.78 o 6 10 0 293.91 324.45 63.07 o 7 10 0 1.27 -23.31 78.95 o 1 11 0 8036.66 8330.34 157.77 o 2 11 0 3392.75 3263.36 39.59 o 3 11 0 61.37 43.29 22.41 o 4 11 0 113.76 91.12 26.94 o 5 11 0 1177.22 1271.45 63.04 o 6 11 0 1025.85 958.63 72.08 o 7 11 0 15.60 20.34 82.44 o 0 12 0 2560.60 3028.55 57.89 o 1 12 0 3930.45 3795.11 44.83 o 2 12 0 52.43 73.40 28.04 o 3 12 0 506.54 452.45 28.09 o 4 12 0 246.93 222.45 28.63 o 5 12 0 1002.16 980.48 59.31 o 6 12 0 142.56 110.65 63.42 o 7 12 0 73.18 58.78 84.34 o 1 13 0 7628.33 7431.09 57.82 o 2 13 0 2979.32 2807.77 62.94 o 3 13 0 66.37 70.09 27.23 o 4 13 0 128.51 108.52 30.00 o 5 13 0 2158.74 2081.30 70.16 o 6 13 0 1323.30 1353.23 78.29 o 0 14 0 94.65 100.08 28.01 o 1 14 0 4621.82 4440.96 49.53 o 2 14 0 7235.89 6861.80 123.06 o 3 14 0 5588.57 5288.24 105.39 o 4 14 0 39.94 32.00 31.23 o 5 14 0 24.33 2.57 54.77 o 6 14 0 150.32 172.99 71.56 o 1 15 0 3.36 25.79 25.14 o 2 15 0 140.08 139.59 30.48 o 3 15 0 1051.95 1035.63 38.80 o 4 15 0 238.88 206.75 34.12 o 5 15 0 481.11 494.67 63.17 o 6 15 0 37.71 63.80 70.24 o 0 16 0 1725.08 1812.41 45.86 o 1 16 0 6585.20 6513.52 69.19 o 2 16 0 11392.66 11049.33 120.07 o 3 16 0 3808.30 3607.74 53.71 o 4 16 0 166.38 145.23 44.45 o 5 16 0 72.02 42.65 58.57 o 6 16 0 212.38 210.72 76.52 o 1 17 0 3682.59 3578.18 54.97 o 2 17 0 1634.28 1472.85 41.99 o 3 17 0 1265.33 1245.50 42.43 o 4 17 0 168.88 123.37 45.09 o 5 17 0 68.29 46.53 64.93 o 6 17 0 488.66 466.31 75.97 o 0 18 0 12033.17 12516.52 118.63 o 1 18 0 1339.50 1363.52 43.39 o 2 18 0 4253.69 4161.84 57.91 o 3 18 0 322.09 246.01 36.80 o 4 18 0 2501.55 2308.81 82.15 o 5 18 0 120.73 82.07 69.32 o 6 18 0 193.87 261.62 78.46 o 1 19 0 811.02 787.38 40.07 o 2 19 0 739.60 721.16 40.49 o 3 19 0 1.49 -10.55 36.69 o 4 19 0 257.78 213.37 49.09 o 5 19 0 177.55 183.54 71.52 o 6 19 0 510.80 516.41 118.66 o 0 20 0 13640.48 14695.14 252.74 o 1 20 0 172.11 187.47 34.18 o 2 20 0 682.51 741.40 40.11 o 3 20 0 420.50 418.81 42.36 o 4 20 0 4128.38 3988.96 77.14 o 5 20 0 189.59 167.86 74.33 o 1 21 0 427.69 462.07 37.80 o 2 21 0 137.53 146.69 37.64 o 3 21 0 1382.06 1322.65 51.37 o 4 21 0 1282.93 1292.03 62.61 o 5 21 0 65.83 77.40 82.15 o 0 22 0 3933.94 4425.01 94.95 o 1 22 0 960.52 987.54 46.47 o 2 22 0 1655.29 1727.28 51.36 o 3 22 0 393.85 375.00 45.23 o 4 22 0 2006.97 2069.83 68.45 o 5 22 0 27.20 -6.44 73.12 o 1 23 0 625.71 685.12 41.43 o 2 23 0 5.80 40.04 41.72 o 3 23 0 844.01 810.87 50.78 o 4 23 0 1071.81 1086.75 64.87 o 5 23 0 9.07 13.56 79.25 o 0 24 0 9.03 25.01 62.71 o 1 24 0 2188.14 2465.11 91.98 o 2 24 0 3171.53 3229.08 63.05 o 3 24 0 307.12 311.71 48.60 o 4 24 0 320.34 317.95 60.86 o 1 25 0 8.12 83.29 49.11 o 2 25 0 4.94 52.86 45.25 o 3 25 0 1.08 -29.52 48.99 o 4 25 0 5.65 5.90 59.36 o 0 26 0 38.99 179.16 113.79 o 1 26 0 1580.09 1652.09 63.16 o 2 26 0 1680.19 1788.53 74.97 o 3 26 0 218.44 218.52 53.55 o 4 26 0 183.46 134.08 63.55 o 1 27 0 424.23 517.00 55.32 o 2 27 0 0.59 72.92 65.45 o 3 27 0 323.81 272.61 56.54 o 4 27 0 359.18 325.58 84.56 o 0 28 0 931.72 980.75 88.98 o 1 28 0 201.89 265.94 58.83 o 2 28 0 72.14 94.24 65.51 o 3 28 0 316.27 338.93 72.96 o 1 29 0 55.95 51.15 58.36 o 2 29 0 6.18 66.96 69.00 o 3 29 0 186.05 18.71 150.53 o 0 30 0 1333.54 1270.95 100.61 o 1 30 0 0.63 34.33 60.54 o -8 1 1 146.32 161.17 66.54 o -7 1 1 808.83 797.55 54.17 o -6 1 1 92.92 89.40 35.14 o -5 1 1 0.40 -1.70 26.04 o -4 1 1 4010.14 4126.28 40.33 o -3 1 1 2987.58 2976.78 40.25 o -2 1 1 73.39 84.84 7.00 o 1 1 1 5780.66 6329.08 78.64 o 2 1 1 17888.90 18145.06 126.93 o 3 1 1 117.45 136.26 18.69 o 4 1 1 25135.32 24293.99 238.68 o 5 1 1 2542.20 2422.15 46.51 o 6 1 1 4435.41 4489.50 130.16 o 7 1 1 199.02 220.34 65.39 o -8 2 1 1.33 -28.78 69.33 o -7 2 1 99.44 89.33 48.84 o -6 2 1 2393.66 2445.38 71.85 o -5 2 1 106.28 139.45 28.27 o -4 2 1 755.93 832.73 19.08 o -3 2 1 23152.19 23201.21 153.43 o -2 2 1 680.89 643.30 9.71 o 1 2 1 59797.07 51846.39 219.22 o 2 2 1 2841.70 2933.92 27.52 o 3 2 1 87.42 80.40 17.27 o 4 2 1 4186.67 4176.51 46.63 o 5 2 1 671.61 732.18 37.01 o 6 2 1 0.79 49.26 42.67 o 7 2 1 2.04 10.66 63.81 o -8 3 1 238.43 188.08 73.67 o -7 3 1 20.55 20.16 50.56 o -6 3 1 789.11 785.42 48.01 o -5 3 1 420.63 408.11 31.11 o -4 3 1 1666.21 1866.21 24.03 o -3 3 1 13.16 35.65 11.32 o -2 3 1 28109.01 25801.51 166.21 o -1 3 1 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452.90 53.77 o -4 12 1 2.32 72.80 29.17 o -3 12 1 263.02 208.71 27.44 o -2 12 1 6227.86 6032.49 49.67 o -1 12 1 18887.63 18428.11 199.78 o 0 12 1 10096.21 10324.29 99.66 o 1 12 1 294.71 316.35 14.74 o 2 12 1 217.13 247.81 17.24 o 3 12 1 1674.39 1769.95 68.70 o 4 12 1 1564.92 1611.94 62.67 o 5 12 1 395.27 414.51 60.07 o 6 12 1 728.08 765.24 78.35 o -7 13 1 43.38 22.58 73.11 o -6 13 1 2475.57 2512.64 82.87 o -5 13 1 886.55 816.22 59.69 o -4 13 1 2778.34 2594.66 82.49 o -3 13 1 7.15 -10.57 27.69 o -2 13 1 13574.88 13596.29 125.40 o -1 13 1 6.66 45.23 14.30 o 0 13 1 4261.49 4241.56 73.59 o 1 13 1 8.23 15.24 23.57 o 2 13 1 9548.55 9537.86 106.30 o 3 13 1 910.26 917.74 34.32 o 4 13 1 1558.75 1591.22 63.59 o 5 13 1 7.07 -17.43 56.91 o 6 13 1 523.97 513.27 79.24 o -7 14 1 31.42 13.44 80.96 o -6 14 1 2.65 34.49 60.48 o -5 14 1 635.09 599.63 57.72 o -4 14 1 331.86 315.82 35.61 o -3 14 1 668.81 596.59 36.46 o -2 14 1 944.42 972.53 35.21 o -1 14 1 13487.18 13571.79 218.49 o 0 14 1 1579.94 1646.99 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