#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/65/2226555.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_2226555_Fobs loop_ _publ_author_name 'Mariam, Irfana' 'Rauf, Abdul' 'Sharif, Shahzad' 'Khan, Islam Ullah' 'Ng, Seik Weng' _publ_section_title ; Hexaaquachromium(III) pyridine-2,4,6-tricarboxylate dihydrate ; _journal_coeditor_code JH2167 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m843 _journal_volume 66 _journal_year 2010 _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 100.649 _cell_angle_gamma 90.000 _cell_length_a 7.8610 _cell_length_b 16.9269 _cell_length_c 11.6823 _exptl_crystal_F_000 836.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file jh2167Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.43 _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 2 0 0 38.54 7.37 10.08 o 3 0 0 99.93 155.93 15.47 o 4 0 0 831.37 793.57 58.80 o 5 0 0 2250.75 2547.50 119.99 o 6 0 0 54.42 47.16 46.62 o 7 0 0 93.66 122.54 53.34 o 8 0 0 11.75 -21.50 48.52 o 9 0 0 132.36 111.80 49.26 o 10 0 0 260.61 196.88 91.70 o 2 1 0 232.21 309.62 12.79 o 3 1 0 619.30 914.86 23.11 o 4 1 0 2186.75 2267.17 99.28 o 5 1 0 3352.22 3261.28 123.67 o 6 1 0 532.20 586.09 69.66 o 7 1 0 8.15 1.81 31.27 o 8 1 0 279.25 256.49 29.73 o 9 1 0 131.27 140.50 30.33 o 10 1 0 52.11 10.72 70.50 o 1 2 0 1925.21 1223.45 47.41 o 2 2 0 5214.46 5277.89 60.59 o 3 2 0 2920.75 2876.31 37.92 o 4 2 0 77.28 117.95 23.51 o 5 2 0 1104.09 1063.33 54.57 o 6 2 0 538.76 534.83 63.82 o 7 2 0 143.62 125.46 16.32 o 8 2 0 11.43 36.22 41.99 o 9 2 0 102.03 118.18 23.75 o 1 3 0 68.59 76.55 5.30 o 2 3 0 36.23 50.13 4.98 o 3 3 0 398.59 500.01 14.93 o 4 3 0 197.48 191.78 11.74 o 5 3 0 132.16 132.81 12.14 o 6 3 0 336.77 331.60 19.00 o 7 3 0 162.75 141.47 20.46 o 8 3 0 0.63 3.99 15.59 o 9 3 0 28.91 49.43 20.86 o 0 4 0 26058.74 26646.53 395.98 o 1 4 0 841.76 775.61 14.47 o 2 4 0 2594.83 2772.60 40.88 o 3 4 0 244.43 190.60 13.52 o 4 4 0 1059.71 909.36 26.78 o 5 4 0 1549.02 1566.14 49.26 o 6 4 0 277.05 296.12 38.57 o 7 4 0 80.57 73.82 19.59 o 8 4 0 5.79 -23.54 22.65 o 9 4 0 229.30 266.51 35.52 o 1 5 0 1309.94 1805.87 25.40 o 2 5 0 32.83 63.53 6.35 o 3 5 0 13.08 32.27 5.84 o 4 5 0 3000.15 2775.23 87.02 o 5 5 0 3108.12 2825.98 113.43 o 6 5 0 676.79 734.58 34.11 o 7 5 0 3.10 22.42 17.91 o 8 5 0 77.18 102.54 45.82 o 9 5 0 49.35 31.80 22.23 o 0 6 0 369.99 280.63 16.63 o 1 6 0 432.41 497.65 13.42 o 2 6 0 181.91 125.78 9.11 o 3 6 0 3411.87 3280.43 44.39 o 4 6 0 1692.13 1542.89 48.15 o 5 6 0 51.49 66.30 13.81 o 6 6 0 71.66 89.18 16.09 o 7 6 0 506.78 486.66 42.54 o 8 6 0 83.86 142.27 29.89 o 9 6 0 39.43 80.19 49.86 o 1 7 0 4509.47 4134.68 50.24 o 2 7 0 4870.99 5204.87 74.86 o 3 7 0 660.16 657.87 19.77 o 4 7 0 91.76 110.90 11.48 o 5 7 0 812.82 748.88 33.19 o 6 7 0 282.39 242.93 28.03 o 7 7 0 685.43 675.62 80.91 o 8 7 0 133.54 120.57 29.82 o 9 7 0 94.53 82.77 28.65 o 0 8 0 590.26 689.25 31.93 o 1 8 0 386.96 415.33 16.66 o 2 8 0 798.22 793.39 26.63 o 3 8 0 585.62 594.32 22.61 o 4 8 0 448.18 436.67 17.40 o 5 8 0 53.85 30.96 10.98 o 6 8 0 361.57 352.37 32.79 o 7 8 0 253.88 279.08 31.22 o 8 8 0 513.86 457.64 47.53 o 9 8 0 17.11 49.93 27.95 o 1 9 0 1927.94 2137.36 42.42 o 2 9 0 659.42 713.62 26.66 o 3 9 0 1126.53 1183.53 33.54 o 4 9 0 479.72 461.45 21.03 o 5 9 0 411.83 388.69 22.55 o 6 9 0 78.36 100.49 15.50 o 7 9 0 97.32 84.08 15.71 o 8 9 0 65.03 62.37 17.11 o 9 9 0 19.70 70.23 30.04 o 0 10 0 29.67 -5.43 13.61 o 1 10 0 5497.71 5556.59 87.60 o 2 10 0 2688.93 2628.69 66.85 o 3 10 0 1211.26 1216.72 36.70 o 4 10 0 137.62 136.06 15.60 o 5 10 0 544.92 529.99 34.12 o 6 10 0 41.95 50.06 14.88 o 7 10 0 68.03 58.28 17.12 o 8 10 0 33.13 60.85 27.91 o 1 11 0 1065.04 1085.17 44.60 o 2 11 0 2877.83 2931.06 107.06 o 3 11 0 656.19 636.72 28.35 o 4 11 0 26.93 5.12 12.10 o 5 11 0 917.38 968.09 85.89 o 6 11 0 208.73 226.66 24.42 o 7 11 0 409.36 461.56 31.95 o 8 11 0 403.07 443.93 33.38 o 0 12 0 2249.03 2442.35 90.72 o 1 12 0 841.25 903.33 35.64 o 2 12 0 365.94 261.41 21.71 o 3 12 0 678.89 764.46 33.11 o 4 12 0 473.24 421.96 28.60 o 5 12 0 179.04 158.46 24.73 o 6 12 0 44.49 79.97 18.41 o 7 12 0 7.37 -14.56 14.35 o 8 12 0 8.79 33.22 21.84 o 1 13 0 251.75 263.53 24.60 o 2 13 0 132.95 151.13 20.10 o 3 13 0 33.20 42.04 16.15 o 4 13 0 0.19 -3.91 12.00 o 5 13 0 347.27 386.26 36.23 o 6 13 0 130.57 122.97 22.50 o 7 13 0 240.05 309.64 30.26 o 8 13 0 4.32 -1.78 24.16 o 0 14 0 288.45 189.80 35.85 o 1 14 0 952.19 973.80 39.88 o 2 14 0 243.51 220.47 23.13 o 3 14 0 176.47 171.69 23.39 o 4 14 0 183.93 160.44 22.42 o 5 14 0 10.50 13.05 19.54 o 6 14 0 0.00 24.21 17.94 o 7 14 0 1.79 28.73 19.30 o 1 15 0 422.15 406.04 31.08 o 2 15 0 177.08 193.62 25.50 o 3 15 0 721.51 709.98 40.05 o 4 15 0 226.48 216.99 26.30 o 5 15 0 238.67 239.99 33.37 o 6 15 0 262.90 267.87 34.30 o 7 15 0 462.00 511.65 40.08 o 0 16 0 115.72 113.29 28.26 o 1 16 0 1255.13 1275.45 48.09 o 2 16 0 1068.80 1194.77 51.76 o 3 16 0 719.96 756.22 45.00 o 4 16 0 277.63 277.79 36.17 o 5 16 0 53.97 95.19 26.53 o 6 16 0 7.64 23.62 22.00 o 1 17 0 56.43 52.38 18.88 o 2 17 0 202.62 209.29 29.65 o 3 17 0 440.42 447.04 36.94 o 4 17 0 346.71 335.09 40.43 o 5 17 0 510.53 516.39 65.35 o 6 17 0 555.97 598.75 52.26 o 0 18 0 46.82 37.59 28.13 o 1 18 0 211.73 221.45 30.43 o 2 18 0 7.07 12.61 17.21 o 3 18 0 40.12 27.40 22.82 o 4 18 0 45.79 14.50 40.93 o 5 18 0 21.70 76.38 27.58 o 1 19 0 58.44 39.86 19.89 o 2 19 0 0.95 16.11 21.13 o 3 19 0 33.41 48.42 21.48 o 4 19 0 12.92 44.11 36.49 o 5 19 0 42.92 121.23 57.68 o 0 20 0 5.57 23.86 29.81 o 1 20 0 206.62 217.77 33.31 o 2 20 0 140.88 172.08 30.97 o 3 20 0 8.17 26.42 38.24 o 4 20 0 0.59 46.85 48.80 o 1 21 0 115.82 68.71 25.05 o 2 21 0 95.04 95.83 26.52 o -10 1 1 59.58 3.65 113.16 o -9 1 1 45.13 31.67 19.08 o -8 1 1 224.09 211.02 45.60 o -7 1 1 0.42 -3.92 36.93 o -6 1 1 132.58 178.44 38.32 o -5 1 1 162.53 88.65 48.44 o -4 1 1 475.05 475.87 36.31 o -3 1 1 90.31 101.30 10.93 o -2 1 1 3163.38 3214.73 42.29 o -1 1 1 4635.37 3260.03 88.78 o 0 1 1 42.00 -1.12 0.74 o 1 1 1 233.62 147.62 4.29 o 2 1 1 426.31 487.81 10.85 o 3 1 1 27.54 38.67 11.05 o 4 1 1 3208.04 3198.49 88.87 o 5 1 1 48.88 92.58 27.79 o 6 1 1 292.48 324.82 15.76 o 7 1 1 299.34 320.79 23.43 o 8 1 1 35.54 13.73 16.43 o 9 1 1 5.60 9.48 10.28 o -10 2 1 0.55 17.69 18.79 o -9 2 1 76.42 69.90 19.29 o -8 2 1 3.85 5.52 13.84 o -7 2 1 1037.82 1101.82 70.49 o -6 2 1 499.96 494.03 49.80 o -5 2 1 2734.35 2935.34 171.38 o -4 2 1 3431.47 3293.19 93.53 o -3 2 1 13002.84 12650.06 158.39 o -1 2 1 1726.27 1430.56 23.26 o 1 2 1 269.14 403.33 8.83 o 2 2 1 1604.35 1670.26 27.06 o 3 2 1 157.85 185.06 9.87 o 4 2 1 269.29 299.40 14.25 o 5 2 1 412.42 338.87 21.69 o 6 2 1 270.51 268.01 17.93 o 7 2 1 608.81 588.42 36.85 o 8 2 1 388.72 391.42 58.05 o 9 2 1 231.33 256.15 34.17 o -10 3 1 44.00 102.42 27.13 o -9 3 1 3.66 -1.97 16.74 o -8 3 1 734.01 790.79 46.45 o -7 3 1 593.24 523.89 39.29 o -6 3 1 82.62 103.58 11.30 o -5 3 1 11.40 5.36 10.16 o -4 3 1 402.95 478.97 17.66 o -3 3 1 179.95 170.59 9.31 o -2 3 1 6206.86 6815.73 101.77 o -1 3 1 5603.26 5941.04 69.33 o 0 3 1 7799.01 8019.27 81.69 o 1 3 1 3050.00 2549.32 30.13 o 2 3 1 3911.69 4089.71 50.87 o 3 3 1 630.90 482.62 17.02 o 4 3 1 4703.34 4554.86 78.93 o 5 3 1 152.31 175.02 16.09 o 6 3 1 491.56 523.65 26.84 o 7 3 1 11.20 4.26 14.07 o 8 3 1 94.86 78.19 35.59 o 9 3 1 0.69 24.41 20.82 o -9 4 1 0.01 35.14 33.13 o -8 4 1 212.47 234.37 58.36 o -7 4 1 32.25 26.47 15.96 o -6 4 1 176.82 210.81 27.64 o -5 4 1 1339.38 1318.50 43.29 o -4 4 1 1114.46 1146.00 30.02 o -3 4 1 629.51 613.67 31.88 o -2 4 1 3479.35 3732.72 47.66 o -1 4 1 8046.97 7848.45 164.87 o 0 4 1 3461.21 3455.39 40.59 o 1 4 1 0.92 3.32 4.13 o 2 4 1 25.81 25.76 4.79 o 3 4 1 505.02 571.21 21.42 o 4 4 1 2313.00 2480.93 51.61 o 5 4 1 2558.91 2531.20 56.81 o 6 4 1 803.54 819.19 34.97 o 7 4 1 151.63 147.92 25.10 o 8 4 1 37.66 72.35 37.42 o 9 4 1 237.50 254.76 37.28 o -9 5 1 126.77 87.46 25.02 o -8 5 1 161.33 174.65 29.40 o -7 5 1 13.15 39.07 26.03 o -6 5 1 230.77 238.64 21.63 o -5 5 1 1524.55 1438.11 38.63 o -4 5 1 98.99 102.15 13.16 o -3 5 1 952.77 957.44 20.33 o -2 5 1 6052.42 6689.43 74.42 o -1 5 1 71.07 69.20 7.82 o 0 5 1 1760.78 1990.65 29.64 o 1 5 1 90.44 75.82 6.89 o 2 5 1 1749.04 1776.26 28.83 o 3 5 1 117.59 118.51 7.49 o 4 5 1 81.70 65.11 12.22 o 5 5 1 60.17 60.34 13.59 o 6 5 1 650.25 640.85 33.32 o 7 5 1 252.95 253.00 32.26 o 8 5 1 2.08 4.71 19.25 o 9 5 1 7.38 19.30 22.19 o -9 6 1 4.37 25.69 22.66 o -8 6 1 11.49 19.25 21.62 o -7 6 1 623.00 553.79 42.24 o -6 6 1 19.11 19.77 16.15 o -5 6 1 118.09 93.12 14.98 o -4 6 1 1928.25 1820.72 44.42 o -3 6 1 17.54 25.27 6.67 o -2 6 1 5381.44 5569.43 70.73 o -1 6 1 563.55 558.94 15.03 o 0 6 1 172.18 150.30 10.16 o 1 6 1 2495.93 2499.24 33.88 o 2 6 1 850.33 952.77 21.21 o 3 6 1 454.77 507.19 17.84 o 4 6 1 87.67 90.12 11.76 o 5 6 1 561.77 569.33 29.00 o 6 6 1 2.82 15.70 16.07 o 7 6 1 88.92 87.62 23.75 o 8 6 1 117.29 120.01 27.60 o 9 6 1 3.05 -4.28 22.97 o -9 7 1 38.39 76.67 28.44 o -8 7 1 1.40 10.24 21.46 o -7 7 1 23.01 29.44 17.76 o -6 7 1 398.14 361.97 31.40 o -5 7 1 34.86 39.66 14.06 o -4 7 1 169.64 206.32 28.07 o -3 7 1 4.43 11.04 7.92 o -2 7 1 493.90 478.46 17.50 o -1 7 1 1129.98 1398.05 25.21 o 0 7 1 1613.45 2088.85 33.11 o 1 7 1 64.21 34.29 6.34 o 2 7 1 4445.00 4255.44 75.36 o 3 7 1 6038.55 6076.69 85.66 o 4 7 1 1344.10 1246.33 26.34 o 5 7 1 20.22 29.25 8.64 o 6 7 1 75.81 104.85 22.07 o 7 7 1 232.25 199.49 44.98 o 8 7 1 19.72 12.14 19.72 o 9 7 1 15.48 48.28 26.91 o -9 8 1 0.64 16.96 25.24 o -8 8 1 7.66 -2.64 21.48 o -7 8 1 26.50 29.42 20.84 o -6 8 1 1258.44 1189.21 54.93 o -5 8 1 1840.12 1888.47 62.51 o -4 8 1 455.25 448.28 16.80 o -3 8 1 2009.58 1967.02 37.92 o -2 8 1 399.93 296.67 17.79 o -1 8 1 1595.28 1627.28 35.59 o 0 8 1 99.07 190.56 13.97 o 1 8 1 177.00 191.21 14.72 o 2 8 1 297.44 319.44 19.30 o 3 8 1 31.58 33.40 9.65 o 4 8 1 123.23 114.75 15.63 o 5 8 1 1762.54 1641.72 57.19 o 6 8 1 282.91 332.41 22.04 o 7 8 1 416.98 406.02 34.40 o 8 8 1 275.26 311.60 27.33 o 9 8 1 103.36 122.31 33.18 o -9 9 1 12.70 47.71 29.11 o -8 9 1 12.34 22.65 24.48 o -7 9 1 496.11 516.00 40.16 o -6 9 1 39.56 35.01 12.34 o -5 9 1 155.44 135.71 18.11 o -4 9 1 3.79 5.41 9.36 o -3 9 1 215.54 249.20 22.78 o -2 9 1 54.51 102.88 13.33 o -1 9 1 1392.83 1394.80 36.49 o 0 9 1 4733.68 4856.26 92.65 o 1 9 1 905.74 772.52 25.88 o 2 9 1 1150.18 1010.39 25.21 o 3 9 1 1327.03 1291.30 41.87 o 4 9 1 360.56 354.61 32.04 o 5 9 1 1754.18 1689.24 48.94 o 6 9 1 870.82 931.76 36.76 o 7 9 1 282.51 313.79 36.58 o 8 9 1 0.18 -20.61 13.77 o 9 9 1 84.15 156.61 37.73 o -9 10 1 3.07 18.66 27.67 o -8 10 1 1.57 15.65 20.57 o -7 10 1 158.72 146.89 18.91 o -6 10 1 448.80 469.15 27.35 o -5 10 1 9.13 0.48 14.40 o -4 10 1 60.31 65.96 15.48 o -3 10 1 652.05 678.75 30.31 o -2 10 1 165.13 169.91 16.62 o -1 10 1 943.85 932.88 31.76 o 0 10 1 8.97 14.74 11.43 o 1 10 1 122.75 111.71 15.34 o 2 10 1 451.48 505.51 18.15 o 3 10 1 195.12 273.08 28.02 o 4 10 1 118.84 122.03 15.45 o 5 10 1 2534.19 2531.66 68.41 o 6 10 1 11.29 15.58 13.15 o 7 10 1 114.46 124.88 19.91 o 8 10 1 7.11 18.45 19.05 o -8 11 1 0.02 8.03 15.30 o -7 11 1 0.09 6.68 14.53 o -6 11 1 199.07 224.79 23.27 o -5 11 1 8.54 4.00 15.77 o -4 11 1 56.95 68.27 14.01 o -3 11 1 637.48 611.18 42.20 o -2 11 1 96.80 85.85 13.60 o -1 11 1 1.66 6.02 14.00 o 0 11 1 581.47 657.72 29.29 o 1 11 1 538.87 569.29 28.66 o 2 11 1 574.73 533.76 25.91 o 3 11 1 255.49 267.83 31.76 o 4 11 1 855.55 818.65 32.30 o 5 11 1 7.32 4.24 14.01 o 6 11 1 165.33 208.14 22.91 o 7 11 1 18.73 33.79 29.30 o 8 11 1 8.47 36.89 22.15 o -8 12 1 2.70 19.19 17.27 o -7 12 1 129.34 115.96 20.96 o -6 12 1 354.99 368.33 29.38 o -5 12 1 74.30 74.15 20.46 o -4 12 1 947.18 872.39 36.45 o -3 12 1 888.85 897.80 35.42 o -2 12 1 2395.32 2100.00 49.42 o -1 12 1 1617.31 1642.09 47.04 o 0 12 1 6.55 -2.77 11.96 o 1 12 1 865.33 773.37 33.47 o 2 12 1 42.86 30.11 12.91 o 3 12 1 1105.54 1154.45 46.89 o 4 12 1 80.08 82.87 26.00 o 5 12 1 1.15 -0.34 16.10 o 6 12 1 238.95 257.93 26.05 o 7 12 1 826.38 692.11 39.46 o 8 12 1 214.98 251.39 28.55 o -8 13 1 57.93 46.60 20.56 o -7 13 1 601.74 587.61 38.60 o -6 13 1 195.73 160.06 24.07 o -5 13 1 5.13 2.56 16.95 o -4 13 1 131.85 158.14 21.05 o -3 13 1 8.28 5.64 15.51 o -2 13 1 1752.60 1594.34 45.74 o -1 13 1 1569.52 1609.47 52.08 o 0 13 1 1931.80 1767.32 51.03 o 1 13 1 1348.65 1362.22 45.18 o 2 13 1 1019.08 875.68 35.28 o 3 13 1 2687.85 2582.81 73.80 o 4 13 1 7.34 10.59 12.39 o 5 13 1 246.97 295.65 32.42 o 6 13 1 406.51 388.20 34.88 o 7 13 1 88.53 109.34 22.20 o -7 14 1 74.47 65.55 21.57 o -6 14 1 464.95 440.00 39.24 o -5 14 1 234.91 296.94 33.79 o -4 14 1 35.69 26.59 15.34 o -3 14 1 835.51 884.80 41.28 o -2 14 1 2913.36 2759.57 62.95 o -1 14 1 1660.39 1581.60 50.80 o 0 14 1 956.61 949.78 40.26 o 1 14 1 1168.90 1239.77 45.09 o 2 14 1 307.25 265.07 24.35 o 3 14 1 54.70 49.26 16.64 o 4 14 1 532.00 555.41 35.84 o 5 14 1 81.13 75.21 26.08 o 6 14 1 90.60 116.88 22.71 o 7 14 1 30.98 53.68 30.61 o -7 15 1 291.52 343.97 34.56 o -6 15 1 34.85 46.37 23.55 o -5 15 1 6.48 48.41 21.43 o -4 15 1 17.46 4.82 13.87 o -3 15 1 21.34 45.13 16.60 o -2 15 1 616.04 588.40 38.89 o -1 15 1 1668.41 1649.96 52.30 o 0 15 1 421.64 455.14 32.82 o 1 15 1 44.19 57.74 16.95 o 2 15 1 630.26 578.28 42.34 o 3 15 1 944.43 933.70 43.85 o 4 15 1 202.15 172.73 24.39 o 5 15 1 1.22 12.07 18.73 o 6 15 1 3.23 15.58 17.71 o 7 15 1 0.94 45.22 20.79 o -6 16 1 76.44 77.12 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