#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012218.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_2012218_Fobs loop_ _publ_author_name 'Janczak, Jan' 'Perp\'etuo, Genivaldo Julio' _publ_section_title ; Melaminium chloride hemihydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1120 _journal_page_last 1122 _journal_volume 57 _journal_year 2001 _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 114.990 _cell_angle_gamma 90.000 _cell_length_a 12.4410 _cell_length_b 17.6670 _cell_length_c 7.1370 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7308 _[local]_cod_data_source_file na1530Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mel-CL in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.67 _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 2 0 0 10264.95 10085.41 41.12 o 4 0 0 776.05 752.55 12.62 o 6 0 0 505.02 516.34 11.96 o 8 0 0 61.81 67.70 8.92 o 10 0 0 7827.02 7984.50 107.17 o 12 0 0 741.96 666.00 35.47 o 14 0 0 4.61 21.22 22.76 o 3 1 0 320.93 335.47 9.13 o 5 1 0 1034.08 1062.75 9.62 o 7 1 0 344.46 358.77 7.29 o 9 1 0 748.28 739.47 16.74 o 11 1 0 21.83 16.33 15.56 o 13 1 0 71.12 48.95 15.74 o 15 1 0 2.99 7.40 15.95 o 2 2 0 7373.44 7187.77 44.02 o 4 2 0 3997.18 3905.11 17.63 o 6 2 0 1097.73 1103.57 12.25 o 8 2 0 2638.43 2674.88 15.98 o 10 2 0 3269.40 3196.21 29.45 o 12 2 0 955.01 1003.13 34.69 o 14 2 0 264.88 259.93 35.05 o 1 3 0 743.18 762.95 9.79 o 3 3 0 32114.24 32139.89 77.45 o 5 3 0 5667.10 5538.16 18.10 o 7 3 0 664.52 686.03 11.19 o 9 3 0 211.58 198.10 10.19 o 11 3 0 664.33 717.87 24.47 o 13 3 0 210.10 177.01 26.33 o 15 3 0 2.98 0.71 35.69 o 0 4 0 5265.80 5467.17 41.45 o 2 4 0 199.93 206.54 7.69 o 4 4 0 8505.79 8847.14 27.73 o 6 4 0 9744.06 10149.22 37.50 o 8 4 0 474.15 503.36 10.37 o 10 4 0 26.53 24.02 10.24 o 12 4 0 164.68 124.88 22.36 o 14 4 0 40.05 34.18 34.66 o 1 5 0 2117.23 2036.11 16.48 o 3 5 0 5814.88 5847.97 27.65 o 5 5 0 3078.33 3110.99 14.98 o 7 5 0 142.15 140.45 7.05 o 9 5 0 347.56 349.72 11.85 o 11 5 0 0.32 0.20 18.59 o 13 5 0 1.90 2.06 39.52 o 15 5 0 18.31 17.07 12.64 o 0 6 0 40671.53 41506.03 46.59 o 2 6 0 1546.48 1518.43 15.55 o 4 6 0 4564.65 4746.65 35.41 o 6 6 0 2708.41 2767.06 21.02 o 8 6 0 1406.28 1423.62 35.58 o 10 6 0 241.01 221.09 14.08 o 12 6 0 4.81 6.06 19.87 o 14 6 0 103.04 126.78 29.68 o 1 7 0 7141.58 7189.11 17.95 o 3 7 0 1427.18 1429.78 10.74 o 5 7 0 4.30 7.32 6.29 o 7 7 0 1.42 3.36 6.39 o 9 7 0 109.39 125.47 12.17 o 11 7 0 341.37 345.40 13.03 o 13 7 0 13.54 7.63 12.41 o 0 8 0 13332.38 13057.18 59.23 o 2 8 0 17.79 8.91 6.44 o 4 8 0 417.68 400.03 10.32 o 6 8 0 241.15 247.39 8.87 o 8 8 0 759.74 779.42 19.23 o 10 8 0 2.85 1.34 15.50 o 12 8 0 127.64 121.72 19.32 o 14 8 0 16.35 4.57 35.69 o 1 9 0 6382.25 6435.09 29.31 o 3 9 0 2900.68 2928.16 15.19 o 5 9 0 2820.49 2900.71 18.45 o 7 9 0 10.05 3.15 16.25 o 9 9 0 2030.77 1978.77 45.55 o 11 9 0 1525.01 1448.36 24.73 o 13 9 0 2.63 1.51 26.72 o 0 10 0 3607.59 3526.74 29.52 o 2 10 0 640.28 625.22 9.99 o 4 10 0 3.55 9.03 6.63 o 6 10 0 877.76 873.46 21.33 o 8 10 0 17.62 25.67 10.29 o 10 10 0 36.22 42.80 11.95 o 12 10 0 9.09 0.23 24.60 o 14 10 0 75.73 36.91 33.73 o 1 11 0 2922.42 2940.52 19.92 o 3 11 0 1335.38 1334.09 15.60 o 5 11 0 7526.39 7864.83 15.71 o 7 11 0 179.24 158.23 12.62 o 9 11 0 33.55 23.95 11.55 o 11 11 0 104.42 81.85 15.83 o 13 11 0 0.51 10.84 28.41 o 0 12 0 5081.48 5149.17 40.25 o 2 12 0 1569.46 1615.31 14.69 o 4 12 0 3.68 2.29 11.45 o 6 12 0 15.19 8.48 11.26 o 8 12 0 1722.22 1772.47 26.66 o 10 12 0 14.18 14.57 10.92 o 12 12 0 209.39 237.96 18.53 o 1 13 0 368.80 356.51 11.03 o 3 13 0 4104.91 4289.65 78.98 o 5 13 0 5594.90 5622.83 49.21 o 7 13 0 1145.58 1117.25 23.75 o 9 13 0 458.49 436.95 18.18 o 11 13 0 0.76 3.23 23.80 o 13 13 0 61.52 48.55 36.17 o 0 14 0 4553.29 4640.75 77.22 o 2 14 0 173.74 157.33 11.10 o 4 14 0 233.43 211.20 10.90 o 6 14 0 159.95 150.44 12.53 o 8 14 0 657.20 680.05 21.18 o 10 14 0 17.16 9.08 21.05 o 12 14 0 46.13 34.34 20.31 o 1 15 0 395.71 358.56 14.81 o 3 15 0 41.29 42.58 9.71 o 5 15 0 7123.44 7399.93 49.51 o 7 15 0 593.60 572.97 19.47 o 9 15 0 53.15 46.66 14.04 o 11 15 0 0.72 4.00 31.68 o 0 16 0 1628.11 1707.51 23.19 o 2 16 0 347.00 342.91 11.67 o 4 16 0 29.61 13.09 7.91 o 6 16 0 331.87 324.28 18.73 o 10 16 0 0.18 5.72 17.92 o 1 17 0 686.59 660.34 18.31 o 3 17 0 1146.32 1143.23 17.57 o 5 17 0 430.50 445.05 19.28 o 7 17 0 7.86 2.42 18.23 o 9 17 0 693.01 739.98 33.66 o 0 18 0 1039.09 1095.44 55.01 o 2 18 0 131.77 115.21 14.95 o 4 18 0 106.95 81.10 14.56 o 6 18 0 0.56 5.57 20.83 o 8 18 0 347.14 389.42 24.99 o 10 18 0 30.60 39.16 17.30 o 1 19 0 1146.95 1091.70 41.45 o 3 19 0 360.80 354.15 20.72 o 5 19 0 1.66 2.18 19.88 o 7 19 0 21.80 11.29 18.53 o 9 19 0 0.13 1.62 37.77 o 0 20 0 2670.30 2720.87 35.40 o 2 20 0 38.78 54.05 18.09 o 4 20 0 156.39 165.19 17.50 o 6 20 0 107.49 89.53 18.73 o 8 20 0 293.55 305.40 25.66 o 1 21 0 152.23 144.58 28.04 o 3 21 0 321.87 417.00 47.49 o 5 21 0 139.62 145.87 22.84 o 7 21 0 1.58 0.06 51.67 o 4 22 0 160.05 224.11 36.08 o 6 22 0 565.63 616.34 48.50 o -12 0 1 394.91 405.01 33.86 o -10 0 1 410.32 410.56 16.06 o -8 0 1 87.73 78.14 8.52 o -6 0 1 1103.69 1049.72 15.71 o -4 0 1 3051.20 3079.43 20.86 o -2 0 1 197.86 184.46 9.39 o 2 0 1 5880.98 5845.66 27.64 o 4 0 1 5.55 4.41 19.49 o 6 0 1 1213.25 1141.62 41.17 o 8 0 1 3.35 0.06 25.05 o 10 0 1 198.31 193.31 28.78 o 12 0 1 3.04 1.72 25.93 o 14 0 1 45.16 40.74 35.11 o -13 1 1 19.14 2.68 27.34 o -11 1 1 105.05 102.47 10.73 o -9 1 1 86.83 74.12 6.99 o -7 1 1 2418.15 2434.57 17.56 o -5 1 1 52.39 44.88 4.37 o -3 1 1 4225.17 4137.51 28.35 o 3 1 1 2484.75 2525.28 20.44 o 5 1 1 2186.95 2140.72 19.86 o 7 1 1 231.47 224.56 15.13 o 9 1 1 125.46 96.99 14.46 o 11 1 1 139.15 130.99 21.60 o 13 1 1 34.13 27.62 20.77 o -14 2 1 4.59 10.52 18.53 o -12 2 1 438.27 428.16 26.08 o -10 2 1 448.56 442.77 12.05 o -8 2 1 129.74 123.17 6.93 o -6 2 1 1137.10 1086.15 10.66 o -4 2 1 2656.21 2746.29 16.76 o -2 2 1 204.18 187.65 6.57 o 2 2 1 6401.91 6547.21 19.98 o 4 2 1 0.11 8.32 4.81 o 6 2 1 1250.01 1179.42 25.90 o 10 2 1 244.91 261.85 18.09 o 12 2 1 0.68 6.88 25.62 o 14 2 1 35.16 23.60 18.93 o -15 3 1 77.80 64.56 36.98 o -13 3 1 14.38 6.05 24.05 o -11 3 1 87.93 92.59 16.77 o -9 3 1 88.81 81.97 6.95 o -7 3 1 2417.03 2466.49 14.78 o -5 3 1 127.89 125.36 5.47 o -3 3 1 3821.57 3888.26 71.27 o -1 3 1 326.19 304.37 7.37 o 1 3 1 90.03 105.31 6.80 o 3 3 1 1897.46 1860.92 19.08 o 5 3 1 1603.55 1586.82 13.31 o 7 3 1 208.36 204.18 13.10 o 9 3 1 80.99 68.80 10.70 o 11 3 1 136.67 144.83 18.29 o 13 3 1 27.27 21.43 15.19 o -14 4 1 1.95 0.13 33.57 o -12 4 1 438.98 437.05 22.96 o -10 4 1 389.34 380.60 12.92 o -8 4 1 80.88 70.20 7.11 o -6 4 1 1016.37 1001.37 13.56 o -4 4 1 2398.26 2444.86 42.89 o -2 4 1 218.48 195.26 7.12 o 0 4 1 2.67 9.62 5.98 o 2 4 1 5050.10 5063.25 24.12 o 4 4 1 5.78 5.73 4.72 o 6 4 1 1185.85 1142.46 17.17 o 8 4 1 3.44 6.48 9.45 o 10 4 1 214.12 231.35 15.40 o 12 4 1 1.87 7.77 19.09 o 14 4 1 43.10 20.67 11.64 o -15 5 1 141.83 126.72 28.94 o -13 5 1 15.05 2.54 48.71 o -11 5 1 128.79 107.15 13.38 o -9 5 1 67.81 58.95 8.25 o -7 5 1 1759.83 1741.28 16.93 o -5 5 1 9.14 14.73 6.83 o -3 5 1 2948.40 2869.03 19.88 o -1 5 1 417.20 400.83 6.90 o 1 5 1 40.72 50.52 3.99 o 3 5 1 1778.52 1789.14 14.56 o 5 5 1 2281.41 2261.58 40.48 o 7 5 1 137.09 126.82 9.42 o 9 5 1 92.04 80.01 10.30 o 11 5 1 104.95 106.29 18.12 o 13 5 1 30.68 23.95 15.24 o -14 6 1 0.89 0.77 21.38 o -12 6 1 360.68 350.42 18.99 o -10 6 1 285.51 281.14 14.41 o -8 6 1 77.46 67.19 8.48 o -6 6 1 759.09 726.62 9.22 o -4 6 1 1869.63 1936.63 29.65 o -2 6 1 101.07 94.40 3.04 o 0 6 1 18.99 14.02 4.87 o 2 6 1 3594.80 3451.93 30.63 o 4 6 1 5.99 11.08 6.45 o 6 6 1 1002.27 953.74 14.96 o 8 6 1 4.59 7.58 14.01 o 10 6 1 136.02 129.71 13.70 o 12 6 1 0.43 5.18 10.52 o -15 7 1 114.60 116.46 38.39 o -13 7 1 18.76 5.66 18.83 o -11 7 1 76.72 80.75 13.40 o -9 7 1 65.77 55.59 8.71 o -7 7 1 1651.78 1663.00 17.54 o -5 7 1 36.66 33.98 4.81 o -3 7 1 2302.24 2242.61 13.42 o -1 7 1 189.67 178.58 5.46 o 1 7 1 1.33 7.62 4.95 o 3 7 1 1382.67 1403.79 12.49 o 5 7 1 1404.04 1400.44 16.92 o 7 7 1 179.29 186.67 9.87 o 9 7 1 100.93 76.07 12.33 o 11 7 1 124.23 103.84 16.59 o 13 7 1 32.52 34.34 37.81 o -14 8 1 4.00 29.40 24.38 o -12 8 1 247.11 233.43 17.56 o -10 8 1 456.44 456.59 17.80 o -8 8 1 73.11 69.49 7.92 o -6 8 1 984.53 944.77 15.20 o -4 8 1 1420.16 1440.14 12.40 o -2 8 1 97.90 82.56 5.12 o 0 8 1 436.32 443.53 6.62 o 2 8 1 2851.05 2770.58 18.31 o 4 8 1 0.31 2.72 7.56 o 6 8 1 592.21 567.69 11.66 o 8 8 1 0.99 7.20 18.80 o 10 8 1 250.09 238.67 17.12 o 12 8 1 1.17 2.51 34.85 o -13 9 1 2.44 9.47 19.33 o -11 9 1 60.47 56.47 11.73 o -9 9 1 58.57 42.64 9.61 o -7 9 1 1412.27 1409.28 20.04 o -5 9 1 60.19 60.98 6.64 o -3 9 1 1690.22 1616.73 13.04 o -1 9 1 120.53 105.33 4.57 o 1 9 1 27.03 36.31 4.19 o 3 9 1 940.29 894.84 15.69 o 5 9 1 915.07 924.76 15.36 o 7 9 1 114.53 106.91 9.83 o 9 9 1 72.00 54.35 14.99 o 11 9 1 92.24 80.51 15.69 o 13 9 1 9.34 40.64 34.34 o -14 10 1 0.02 0.06 35.27 o -12 10 1 328.70 347.07 19.28 o -10 10 1 140.53 121.30 12.85 o -8 10 1 107.59 88.12 9.19 o -6 10 1 759.67 716.24 14.82 o -4 10 1 1099.34 1090.95 13.63 o -2 10 1 0.25 3.31 5.19 o 0 10 1 12.29 13.83 4.64 o 2 10 1 2707.28 2654.97 24.09 o 4 10 1 7.24 3.43 6.54 o 6 10 1 566.58 539.99 14.49 o 8 10 1 13.70 7.10 16.81 o 10 10 1 89.76 94.87 15.20 o 12 10 1 2.14 0.06 32.35 o -13 11 1 22.82 26.11 18.20 o -11 11 1 60.77 54.75 13.06 o -9 11 1 7.67 5.58 13.15 o -7 11 1 1082.32 1058.99 29.04 o -5 11 1 3.48 4.67 7.28 o -3 11 1 1921.72 1884.96 26.31 o -1 11 1 109.46 101.14 5.18 o 1 11 1 9.27 11.90 5.15 o 3 11 1 385.98 358.59 10.69 o 5 11 1 1120.72 1135.71 17.08 o 7 11 1 96.06 101.24 14.31 o 9 11 1 24.83 15.69 18.18 o 11 11 1 84.51 80.24 18.31 o -14 12 1 14.77 25.75 41.19 o -12 12 1 231.69 235.95 21.74 o -10 12 1 215.57 222.05 15.41 o -8 12 1 53.43 41.58 10.68 o -6 12 1 106.81 100.81 9.23 o -4 12 1 289.40 269.52 10.22 o -2 12 1 21.20 11.93 8.18 o 0 12 1 85.69 84.94 6.10 o 2 12 1 1630.55 1599.01 30.60 o 4 12 1 143.45 144.44 8.89 o 6 12 1 973.35 949.86 24.93 o 8 12 1 1.40 0.37 23.45 o 10 12 1 112.23 115.68 17.93 o 12 12 1 0.15 1.13 38.58 o -13 13 1 7.44 10.30 18.77 o -11 13 1 72.89 63.92 16.77 o -9 13 1 33.09 16.98 14.26 o -7 13 1 722.19 699.54 17.61 o -5 13 1 0.37 0.35 7.35 o -3 13 1 1096.49 1043.28 17.55 o -1 13 1 166.65 155.74 7.08 o 1 13 1 29.36 32.49 6.93 o 3 13 1 502.05 472.10 11.94 o 5 13 1 841.59 869.46 20.85 o 7 13 1 79.70 69.50 16.92 o 9 13 1 58.21 44.49 18.25 o 11 13 1 52.42 52.50 20.83 o -12 14 1 137.19 99.07 19.38 o -10 14 1 137.34 138.00 16.33 o -8 14 1 27.04 24.40 12.54 o -6 14 1 1260.73 1318.12 20.42 o -4 14 1 1222.52 1214.59 20.08 o -2 14 1 8.83 7.25 8.95 o 0 14 1 100.43 81.65 8.70 o 2 14 1 1180.41 1197.60 21.00 o 4 14 1 82.92 62.22 9.50 o 6 14 1 43.04 32.54 13.41 o 8 14 1 0.49 5.12 11.51 o 10 14 1 65.84 55.55 15.79 o -11 15 1 27.65 11.99 19.56 o -9 15 1 39.17 25.05 15.13 o -7 15 1 579.79 586.26 22.32 o -5 15 1 16.17 18.29 10.31 o -3 15 1 684.33 687.95 18.25 o -1 15 1 80.27 69.46 8.80 o 1 15 1 21.65 27.38 8.63 o 3 15 1 402.97 379.93 13.80 o 5 15 1 422.76 441.26 16.50 o 7 15 1 39.36 30.23 17.73 o 9 15 1 50.77 45.38 16.46 o 11 15 1 57.38 27.43 36.20 o -10 16 1 224.48 215.08 21.05 o -8 16 1 45.94 37.06 15.06 o -6 16 1 208.33 207.48 12.90 o -4 16 1 176.16 173.82 13.22 o -2 16 1 6.27 5.77 9.02 o 0 16 1 219.97 205.30 12.83 o 2 16 1 986.11 990.13 21.66 o 4 16 1 32.34 27.81 12.30 o 6 16 1 401.22 364.30 17.72 o 8 16 1 2.24 0.74 30.84 o 10 16 1 145.67 148.97 17.93 o -11 17 1 23.00 17.83 18.20 o -7 17 1 438.29 437.39 16.53 o -5 17 1 7.25 4.35 18.76 o -3 17 1 895.27 912.56 23.20 o -1 17 1 44.93 29.81 15.53 o 1 17 1 8.75 11.82 13.73 o 3 17 1 124.65 114.05 13.73 o 5 17 1 530.73 540.49 20.46 o 7 17 1 32.78 35.12 18.45 o 9 17 1 7.07 3.34 28.15 o -10 18 1 11.18 1.96 40.98 o -8 18 1 40.31 35.19 16.17 o -6 18 1 144.96 138.38 14.03 o -4 18 1 215.76 232.96 13.20 o -2 18 1 4.02 12.25 20.71 o 0 18 1 8.88 4.44 20.31 o 2 18 1 832.99 813.06 22.72 o 4 18 1 8.72 13.52 16.38 o 6 18 1 270.99 249.68 18.54 o 8 18 1 3.53 7.38 23.47 o -9 19 1 4.93 0.06 53.60 o -7 19 1 307.40 320.44 22.01 o -5 19 1 4.17 0.14 17.14 o -3 19 1 577.16 588.14 20.12 o -1 19 1 98.07 68.94 17.18 o 1 19 1 26.93 21.71 13.92 o 3 19 1 127.79 124.37 24.41 o 5 19 1 387.20 403.47 23.58 o 7 19 1 35.41 36.01 27.66 o -8 20 1 16.69 21.12 19.91 o -6 20 1 275.22 300.52 22.82 o -4 20 1 217.63 221.82 20.43 o -2 20 1 0.21 0.39 29.32 o 0 20 1 95.93 83.36 25.00 o 2 20 1 491.25 524.51 28.10 o 4 20 1 0.44 5.19 33.02 o 6 20 1 72.52 52.90 27.17 o -7 21 1 282.17 283.42 24.17 o -5 21 1 42.70 48.55 27.76 o -3 21 1 383.36 474.07 49.71 o -1 21 1 15.87 15.79 27.20 o 1 21 1 0.57 13.95 23.69 o 3 21 1 74.50 91.25 35.24 o 5 21 1 73.82 72.67 38.81 o -6 22 1 177.16 232.81 23.91 o -4 22 1 110.66 93.82 34.66 o 2 22 1 350.25 414.40 54.53 o 4 22 1 0.81 0.10 36.01 o -5 23 1 58.80 58.13 39.03 o 3 23 1 112.61 90.00 35.92 o -12 0 2 3401.19 3306.98 53.37 o -10 0 2 18407.52 19020.09 26.60 o -8 0 2 40.64 30.84 7.87 o -6 0 2 6829.37 7114.64 37.24 o -4 0 2 2278.67 2375.52 25.13 o -2 0 2 3886.49 3927.89 18.85 o 2 0 2 84.19 92.63 7.05 o 4 0 2 814.30 829.74 17.90 o 6 0 2 306.26 296.10 21.58 o 8 0 2 1493.96 1521.67 46.82 o 10 0 2 4329.98 4409.25 33.28 o 12 0 2 369.36 335.46 32.60 o -13 1 2 4.37 11.44 20.62 o -11 1 2 91.98 86.67 10.16 o -9 1 2 360.05 389.88 13.36 o -7 1 2 2.73 7.14 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