#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/02/2200284.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_2200284_Fobs loop_ _publ_author_name 'Novoa de Armas, H\'ector' 'Peeters, Oswald M.' 'Blaton, Norbert M.' 'De Ranter, Camiel J.' 'Xu\'arez Marill, Lisbet' _publ_section_title ; 2-[(4-Carboxyphenyl)amino]-4-chlorobenzoic acid monohydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o542 _journal_page_last o543 _journal_volume 57 _journal_year 2001 _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 90.619 _cell_angle_gamma 90.000 _cell_length_a 16.0658 _cell_length_b 3.9597 _cell_length_c 21.4732 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8266 _[local]_cod_data_source_file cf6058Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hec2b in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.18 _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 0 160.48 133.15 10.82 o 2 0 0 797.19 794.03 19.23 o 3 0 0 3503.90 3742.22 50.62 o 4 0 0 2127.93 1983.18 41.26 o 5 0 0 158.79 193.12 7.23 o 6 0 0 1814.70 1726.26 44.23 o 7 0 0 5140.74 5138.79 80.62 o 8 0 0 93.01 110.97 5.75 o 9 0 0 428.54 506.82 18.47 o 10 0 0 817.51 939.16 35.62 o 11 0 0 1235.18 1330.06 42.38 o 12 0 0 44.63 46.63 5.69 o 13 0 0 2020.96 2065.70 47.81 o 14 0 0 107.53 105.47 7.51 o 15 0 0 66.76 65.68 6.13 o 16 0 0 107.31 104.45 8.92 o 17 0 0 506.60 531.35 17.65 o 18 0 0 0.09 3.06 1.77 o 19 0 0 33.95 25.07 3.70 o 1 1 0 2636.54 1836.47 38.81 o 2 1 0 3867.34 2956.98 160.78 o 3 1 0 13170.55 11633.00 597.33 o 4 1 0 239.04 216.89 19.93 o 5 1 0 239.05 155.78 13.02 o 6 1 0 3572.22 3416.38 95.62 o 7 1 0 269.86 281.99 16.75 o 8 1 0 2762.39 2913.33 65.41 o 9 1 0 4.91 1.40 1.26 o 10 1 0 1313.28 1279.52 30.02 o 11 1 0 21.96 13.05 6.87 o 12 1 0 1136.54 1186.63 78.98 o 13 1 0 1087.97 1211.18 95.16 o 14 1 0 246.05 217.38 7.03 o 15 1 0 139.28 142.42 5.40 o 16 1 0 192.83 172.75 8.02 o 17 1 0 10.43 8.91 2.93 o 18 1 0 200.19 201.52 6.70 o 19 1 0 52.61 43.24 3.00 o 0 2 0 1461.62 1011.85 39.30 o 1 2 0 367.50 247.60 14.87 o 2 2 0 495.80 454.78 17.96 o 3 2 0 39.27 39.71 4.53 o 4 2 0 812.60 813.94 35.63 o 5 2 0 116.29 94.25 6.22 o 6 2 0 1526.62 1526.93 47.85 o 7 2 0 2927.89 3080.95 68.10 o 8 2 0 80.37 80.46 7.05 o 9 2 0 90.73 96.97 7.58 o 10 2 0 44.87 53.93 6.31 o 11 2 0 17.30 5.62 3.14 o 12 2 0 29.98 36.50 5.10 o 13 2 0 33.26 34.75 5.48 o 14 2 0 1.28 -3.06 3.06 o 15 2 0 107.75 110.14 9.49 o 16 2 0 97.58 98.41 8.22 o 17 2 0 6.01 1.14 2.27 o 1 3 0 12.15 6.64 2.78 o 2 3 0 2.95 -2.44 2.44 o 3 3 0 7.29 3.10 3.10 o 4 3 0 70.31 74.39 8.06 o 5 3 0 126.30 135.16 9.39 o 6 3 0 100.57 95.88 8.48 o 7 3 0 16.49 18.64 4.94 o 8 3 0 165.27 175.50 10.29 o 9 3 0 65.19 87.88 7.17 o 10 3 0 26.91 37.99 7.64 o 11 3 0 0.77 1.41 3.26 o 12 3 0 127.28 150.45 10.62 o 13 3 0 164.13 181.32 10.20 o 14 3 0 28.91 33.86 5.71 o 15 3 0 4.59 1.94 2.55 o 0 4 0 31.70 20.33 7.44 o 1 4 0 23.37 11.39 4.70 o -19 1 1 0.02 0.45 0.77 o -18 1 1 20.93 20.02 3.29 o -17 1 1 11.67 5.70 1.84 o -16 1 1 19.99 16.04 3.63 o -15 1 1 18.41 17.09 3.00 o -14 1 1 769.55 730.21 18.44 o -13 1 1 102.40 100.39 9.26 o -12 1 1 48.86 41.31 5.29 o -11 1 1 39.04 51.30 4.07 o -10 1 1 28.91 27.01 3.83 o -9 1 1 342.36 364.46 32.55 o -8 1 1 1766.01 1926.60 121.65 o -7 1 1 191.63 198.88 21.40 o -6 1 1 1487.19 1453.82 31.00 o -5 1 1 1.84 1.17 0.92 o -4 1 1 166.73 146.48 9.07 o -3 1 1 13.21 12.80 2.12 o -2 1 1 1799.88 1358.41 26.25 o -1 1 1 528.88 391.07 13.67 o 0 1 1 60.74 46.03 1.51 o 1 1 1 5796.42 4476.25 176.60 o 2 1 1 14217.01 12431.94 934.54 o 3 1 1 2735.21 2263.49 176.57 o 4 1 1 79.18 74.27 3.16 o 5 1 1 286.27 230.68 15.23 o 6 1 1 433.16 436.79 20.18 o 7 1 1 232.23 264.08 22.44 o 8 1 1 10.85 28.60 11.43 o 9 1 1 41.12 34.97 3.24 o 10 1 1 245.07 273.77 7.73 o 11 1 1 1.66 2.35 1.43 o 12 1 1 13.08 9.96 2.86 o 13 1 1 889.06 938.50 46.85 o 14 1 1 143.69 170.89 10.04 o 15 1 1 81.67 78.87 4.46 o 16 1 1 1.89 0.77 2.04 o 17 1 1 4.07 5.55 3.66 o 18 1 1 2.73 -0.56 1.30 o -17 2 1 4.49 0.36 1.69 o -16 2 1 2.18 2.37 2.47 o -15 2 1 3.93 1.08 2.82 o -14 2 1 0.58 -0.50 2.58 o -13 2 1 3.83 1.05 2.95 o -12 2 1 141.92 149.72 8.39 o -11 2 1 34.34 49.86 6.40 o -10 2 1 56.34 65.71 6.81 o -9 2 1 116.98 127.69 8.44 o -8 2 1 58.93 54.21 6.22 o -7 2 1 170.70 215.67 9.84 o -6 2 1 851.72 933.81 38.53 o -5 2 1 874.60 819.81 35.52 o -4 2 1 650.28 605.72 20.99 o -3 2 1 368.71 345.84 13.75 o -2 2 1 34.06 25.66 4.14 o -1 2 1 562.20 391.31 43.95 o 0 2 1 0.11 -0.04 0.89 o 1 2 1 50.81 38.59 3.46 o 2 2 1 129.28 118.36 6.91 o 3 2 1 32.54 26.93 4.31 o 4 2 1 293.20 271.41 11.07 o 5 2 1 1864.20 1778.18 52.83 o 6 2 1 68.17 83.06 6.43 o 7 2 1 157.78 153.25 8.43 o 8 2 1 160.75 158.76 8.73 o 9 2 1 136.96 170.91 8.97 o 10 2 1 123.21 143.70 8.65 o 11 2 1 21.50 24.03 6.05 o 12 2 1 293.62 309.98 11.81 o 13 2 1 27.26 30.04 5.51 o 14 2 1 3.59 2.58 4.49 o 15 2 1 33.58 35.71 5.71 o 16 2 1 18.49 30.49 4.69 o 17 2 1 21.12 17.98 4.28 o -15 3 1 4.75 4.28 2.60 o -14 3 1 38.87 38.74 6.23 o -13 3 1 8.56 4.61 3.34 o -12 3 1 39.74 37.38 8.14 o -11 3 1 2.83 1.24 3.26 o -10 3 1 8.18 8.11 4.10 o -9 3 1 193.83 213.27 10.12 o -8 3 1 1.53 4.01 2.84 o -7 3 1 85.55 106.48 8.38 o -6 3 1 1.49 3.96 2.95 o -5 3 1 100.57 118.04 8.97 o -4 3 1 56.45 52.88 6.82 o -3 3 1 5.42 3.45 3.47 o -2 3 1 23.30 11.14 4.98 o -1 3 1 488.95 457.87 48.09 o 0 3 1 42.37 34.21 4.17 o 1 3 1 1.03 1.00 1.86 o 2 3 1 161.01 124.53 9.65 o 3 3 1 72.09 79.86 7.22 o 4 3 1 141.77 162.70 10.20 o 5 3 1 1.23 3.03 2.48 o 6 3 1 55.44 72.01 7.88 o 7 3 1 38.10 33.24 6.05 o 8 3 1 322.23 385.43 13.61 o 9 3 1 114.08 118.66 7.87 o 10 3 1 6.80 3.89 3.34 o 11 3 1 72.21 80.94 9.58 o 12 3 1 12.40 13.06 5.66 o 13 3 1 3.60 2.81 3.16 o 14 3 1 9.87 25.11 4.73 o 15 3 1 16.04 18.42 4.20 o -1 4 1 110.18 108.45 12.27 o 0 4 1 47.95 50.77 6.11 o 1 4 1 45.63 53.68 6.46 o 2 4 1 2.07 8.98 4.19 o -19 0 2 7.91 2.05 1.37 o -18 0 2 250.66 211.86 10.73 o -17 0 2 36.96 30.70 5.72 o -16 0 2 312.25 328.31 14.85 o -15 0 2 165.38 156.40 8.53 o -14 0 2 654.86 688.79 26.49 o -13 0 2 3006.29 3187.45 60.07 o -12 0 2 211.31 243.80 10.35 o -11 0 2 8.49 10.17 3.64 o -10 0 2 2817.93 2948.49 63.87 o -9 0 2 2125.94 2151.80 54.42 o -8 0 2 573.48 541.26 18.77 o -7 0 2 181.61 213.21 9.59 o -6 0 2 314.69 337.06 13.44 o -5 0 2 1.60 3.79 1.93 o -4 0 2 627.82 552.78 22.58 o -3 0 2 15436.01 18697.40 132.23 o -2 0 2 5043.26 5512.75 60.27 o -1 0 2 781.63 733.42 16.75 o 0 0 2 395.81 351.77 8.59 o 1 0 2 1281.14 1323.27 23.82 o 2 0 2 6230.88 6975.31 67.51 o 3 0 2 28.49 25.22 2.27 o 4 0 2 2985.58 2930.83 51.93 o 5 0 2 399.97 334.56 12.74 o 6 0 2 8200.99 8537.23 102.80 o 7 0 2 97.09 100.01 5.02 o 8 0 2 2605.37 3123.12 64.73 o 9 0 2 1550.25 1668.69 47.58 o 10 0 2 70.34 63.78 5.74 o 11 0 2 545.52 599.67 20.02 o 12 0 2 1157.55 1144.51 38.15 o 13 0 2 475.61 488.65 16.84 o 14 0 2 1297.34 1362.82 36.42 o 15 0 2 320.19 358.11 17.14 o 16 0 2 1.34 1.09 2.47 o 17 0 2 28.74 10.71 4.41 o 18 0 2 0.63 -0.10 1.77 o 19 0 2 176.22 130.90 7.42 o -18 1 2 21.65 15.01 8.03 o -17 1 2 2.48 0.68 1.28 o -16 1 2 0.54 1.27 1.51 o -15 1 2 98.13 113.42 5.20 o -14 1 2 252.27 230.75 7.19 o -13 1 2 350.41 367.75 9.28 o -12 1 2 417.90 416.09 10.80 o -11 1 2 668.69 645.75 30.04 o -10 1 2 19.79 16.01 4.90 o -9 1 2 36.99 45.84 3.60 o -8 1 2 1005.47 935.37 25.94 o -7 1 2 1684.03 1562.43 32.91 o -6 1 2 1915.46 1830.44 117.92 o -5 1 2 771.65 695.90 21.35 o -4 1 2 4007.88 3571.24 164.54 o -3 1 2 1098.44 846.86 22.19 o -2 1 2 142.23 125.26 3.76 o -1 1 2 5011.29 3886.69 45.14 o 0 1 2 19021.71 16208.01 253.97 o 1 1 2 19.19 15.45 1.32 o 2 1 2 1186.04 1004.07 71.99 o 3 1 2 7318.91 6400.92 511.43 o 4 1 2 705.20 567.73 42.46 o 5 1 2 1042.98 1012.64 70.70 o 6 1 2 28.22 13.33 6.66 o 7 1 2 791.52 753.70 40.75 o 8 1 2 840.94 857.89 33.74 o 9 1 2 1564.74 1520.31 122.14 o 10 1 2 982.39 988.11 34.33 o 11 1 2 52.43 36.85 3.75 o 12 1 2 0.34 0.93 1.44 o 13 1 2 37.54 35.69 3.99 o 14 1 2 53.60 51.50 4.60 o 15 1 2 10.84 8.02 2.25 o 16 1 2 77.76 65.70 7.42 o 17 1 2 134.38 121.87 6.16 o 18 1 2 88.12 93.96 7.26 o -17 2 2 137.21 149.85 8.06 o -16 2 2 215.47 207.91 10.65 o -15 2 2 40.01 38.40 6.47 o -14 2 2 0.79 3.72 2.80 o -13 2 2 1.05 -0.54 2.21 o -12 2 2 3.16 0.01 2.17 o -11 2 2 344.29 368.28 13.23 o -10 2 2 7.32 8.31 3.71 o -9 2 2 584.03 627.67 29.58 o -8 2 2 27.48 16.08 4.83 o -7 2 2 1.06 0.08 1.27 o -6 2 2 784.22 791.24 36.19 o -5 2 2 368.70 335.66 12.19 o -4 2 2 69.99 66.51 5.16 o -3 2 2 1528.44 1430.27 48.44 o -2 2 2 170.14 117.11 7.17 o -1 2 2 1615.22 1207.12 105.92 o 0 2 2 588.32 442.11 45.83 o 1 2 2 350.08 261.83 22.78 o 2 2 2 201.65 168.90 8.19 o 3 2 2 36.03 26.36 4.32 o 4 2 2 2379.66 2334.05 61.79 o 5 2 2 105.63 111.52 6.80 o 6 2 2 1915.45 1869.67 55.03 o 7 2 2 141.89 156.27 8.43 o 8 2 2 385.33 428.00 16.10 o 9 2 2 4.14 0.21 1.74 o 10 2 2 14.75 18.00 4.49 o 11 2 2 0.92 6.22 3.32 o 12 2 2 695.72 780.78 27.16 o 13 2 2 923.77 1021.96 28.29 o 14 2 2 2.01 7.05 2.78 o 15 2 2 62.94 60.34 7.69 o 16 2 2 64.60 60.84 6.89 o 17 2 2 16.97 9.69 3.90 o -15 3 2 0.65 0.08 1.85 o -14 3 2 8.47 20.68 4.53 o -13 3 2 40.99 31.77 7.09 o -12 3 2 321.18 322.71 14.60 o -11 3 2 54.05 69.98 9.43 o -10 3 2 4.49 5.66 4.23 o -9 3 2 1.62 1.80 2.76 o -8 3 2 44.23 47.57 6.71 o -7 3 2 120.67 130.90 9.24 o -6 3 2 503.48 579.13 27.95 o -5 3 2 229.28 249.51 12.17 o -4 3 2 402.23 456.23 17.14 o -3 3 2 0.47 -2.26 2.26 o -2 3 2 38.61 33.81 6.30 o -1 3 2 130.16 118.44 8.74 o 0 3 2 419.90 365.99 41.46 o 1 3 2 705.61 649.37 16.07 o 2 3 2 69.11 67.64 8.12 o 3 3 2 105.45 102.02 9.53 o 4 3 2 4.60 3.76 2.97 o 5 3 2 208.37 208.54 11.39 o 6 3 2 62.47 83.04 8.04 o 7 3 2 564.16 643.20 28.32 o 8 3 2 9.42 4.80 2.78 o 9 3 2 5.84 1.97 3.78 o 10 3 2 44.40 52.05 9.48 o 11 3 2 51.25 43.76 8.58 o 12 3 2 6.20 3.55 3.98 o 13 3 2 29.77 33.75 5.46 o 14 3 2 39.00 47.22 5.99 o 15 3 2 0.55 0.45 1.64 o -1 4 2 12.10 15.41 5.99 o 0 4 2 0.60 -1.14 1.59 o 1 4 2 11.06 7.20 2.62 o 2 4 2 29.90 17.83 6.37 o -18 1 3 28.65 27.11 3.08 o -17 1 3 27.06 14.01 3.73 o -16 1 3 51.18 51.63 5.02 o -15 1 3 17.16 16.32 3.19 o -14 1 3 15.30 14.07 3.66 o -13 1 3 283.19 298.58 29.65 o -12 1 3 612.06 656.04 61.83 o -11 1 3 135.66 148.65 10.03 o -10 1 3 91.51 79.41 4.77 o -9 1 3 0.88 1.76 1.29 o -8 1 3 1465.27 1490.52 33.31 o -7 1 3 1.18 2.80 1.62 o -6 1 3 1418.36 1363.59 85.55 o -5 1 3 417.55 390.46 10.65 o -4 1 3 182.37 146.56 4.77 o -3 1 3 46.47 51.04 4.00 o -2 1 3 29.52 18.85 2.03 o -1 1 3 2518.23 1976.24 24.23 o 0 1 3 22253.49 21141.67 212.37 o 1 1 3 1769.04 1422.59 32.91 o 2 1 3 1030.18 921.16 48.60 o 3 1 3 2071.26 1872.29 165.33 o 4 1 3 114.33 96.86 10.29 o 5 1 3 502.53 441.33 45.36 o 6 1 3 43.45 44.08 2.82 o 7 1 3 246.47 246.87 20.99 o 8 1 3 238.73 241.94 16.82 o 9 1 3 5.55 13.87 2.70 o 10 1 3 311.56 325.73 14.72 o 11 1 3 260.38 289.97 16.90 o 12 1 3 237.90 251.80 19.16 o 13 1 3 103.88 101.11 5.37 o 14 1 3 35.68 35.49 4.29 o 15 1 3 57.92 65.85 9.82 o 16 1 3 104.44 104.12 6.29 o 17 1 3 58.44 57.76 4.81 o 18 1 3 13.51 5.07 2.30 o -17 2 3 5.47 7.57 3.47 o -16 2 3 4.20 2.07 2.81 o -15 2 3 58.38 58.62 7.65 o -14 2 3 28.37 12.53 5.57 o -13 2 3 270.21 268.22 10.24 o -12 2 3 14.70 20.66 4.57 o -11 2 3 20.96 25.56 5.76 o -10 2 3 78.41 84.26 7.22 o -9 2 3 64.98 57.62 6.10 o -8 2 3 566.55 659.53 31.53 o -7 2 3 479.32 472.58 17.66 o -6 2 3 40.48 43.82 5.28 o -5 2 3 11.65 10.77 3.27 o -4 2 3 3.65 3.58 1.99 o -3 2 3 331.25 303.63 13.18 o -2 2 3 8.58 3.47 2.81 o -1 2 3 304.24 271.65 14.45 o 0 2 3 1821.99 1477.62 74.24 o 1 2 3 5.38 3.71 1.53 o 2 2 3 3923.32 3819.21 82.90 o 3 2 3 1561.54 1649.15 53.08 o 4 2 3 4.29 2.94 2.33 o 5 2 3 492.09 442.51 16.72 o 6 2 3 84.41 99.37 7.01 o 7 2 3 192.04 199.44 9.64 o 8 2 3 139.22 159.04 8.94 o 9 2 3 95.92 95.07 8.01 o 10 2 3 21.18 27.65 5.45 o 11 2 3 7.46 22.80 5.06 o 12 2 3 0.93 0.50 2.44 o 13 2 3 211.32 252.39 9.96 o 14 2 3 7.52 -2.28 2.79 o 15 2 3 3.24 1.96 3.51 o 16 2 3 29.47 31.91 5.29 o 17 2 3 4.12 1.22 2.57 o -15 3 3 2.81 1.31 1.86 o -14 3 3 0.96 1.57 1.88 o -13 3 3 3.62 3.10 3.05 o -12 3 3 68.92 74.02 8.45 o -11 3 3 10.47 10.20 5.16 o -10 3 3 73.05 93.82 9.12 o -9 3 3 28.86 28.80 5.72 o -8 3 3 72.49 79.39 7.56 o -7 3 3 7.17 2.30 2.16 o -6 3 3 2.53 2.33 2.15 o -5 3 3 92.70 90.58 8.04 o -4 3 3 291.55 291.45 13.09 o -3 3 3 0.42 -1.74 1.74 o -2 3 3 0.89 3.02 1.86 o -1 3 3 172.77 140.21 24.87 o 0 3 3 57.45 50.40 7.47 o 1 3 3 84.42 82.69 8.52 o 2 3 3 34.98 35.67 6.93 o 3 3 3 59.73 74.11 7.59 o 4 3 3 26.41 12.71 5.38 o 5 3 3 640.99 734.52 32.10 o 6 3 3 5.68 7.26 3.65 o 7 3 3 483.55 537.50 18.24 o 8 3 3 32.99 38.89 6.70 o 9 3 3 43.75 43.98 6.51 o 10 3 3 93.80 111.56 11.91 o 11 3 3 1.28 1.40 2.27 o 12 3 3 81.90 82.27 8.35 o 13 3 3 25.50 8.73 5.67 o 14 3 3 142.81 149.62 8.50 o -1 4 3 60.68 67.96 9.37 o 0 4 3 22.00 15.52 4.28 o 1 4 3 19.55 19.24 9.65 o 2 4 3 193.47 187.87 13.73 o 3 4 3 3.15 2.47 2.79 o -19 0 4 90.50 88.95 5.69 o -18 0 4 409.96 404.83 13.36 o -17 0 4 137.46 130.71 9.26 o -16 0 4 64.12 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