#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/79/2017938.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_2017938_Fobs loop_ _publ_author_name 'Wilk, Magdalena' 'Janczak, Jan' 'Videnova-Adrabinska, Veneta' _publ_section_title ; Hexaaquacobalt(II) bis[hydrogen bis(4-carboxyphenylphosphonate)] dihydrate ; _journal_coeditor_code GZ3188 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m9 _journal_page_last m12 _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 92.000 _cell_angle_gamma 90.000 _cell_length_a 21.0530 _cell_length_b 7.2030 _cell_length_c 13.3700 _exptl_crystal_F_000 1042.00 _reflns_d_resolution_high 0.7448 _[local]_cod_data_source_file gz3188Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Co-4cppa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.59 _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 4 0 0 848.69 814.26 13.83 o 5 0 0 33329.07 31998.03 98.08 o 6 0 0 30846.49 29757.30 103.65 o 7 0 0 12022.47 13118.20 74.58 o 8 0 0 662.18 585.91 23.51 o 9 0 0 946.58 894.11 23.15 o 10 0 0 1108.30 1045.72 25.52 o 11 0 0 2385.50 2448.48 23.61 o 12 0 0 4459.19 4377.92 28.68 o 13 0 0 10.29 11.75 14.68 o 14 0 0 74.49 73.40 16.11 o 15 0 0 269.62 256.34 18.30 o 16 0 0 7664.81 7843.01 55.72 o 17 0 0 301.61 334.51 21.55 o 18 0 0 9838.76 9788.88 83.45 o 19 0 0 2398.42 2239.17 53.09 o 20 0 0 12.52 24.27 38.69 o 21 0 0 2571.14 2654.08 59.66 o 22 0 0 1360.08 1329.55 48.84 o 23 0 0 87.10 140.02 48.33 o 24 0 0 460.37 436.19 51.63 o 25 0 0 187.84 188.90 19.98 o 26 0 0 232.28 187.21 20.18 o 27 0 0 1986.26 2037.29 44.30 o 28 0 0 550.58 496.21 84.79 o 1 1 0 158.85 158.96 6.16 o 2 1 0 20.30 22.44 4.04 o 3 1 0 3.27 6.43 4.32 o 4 1 0 42.50 53.96 4.82 o 5 1 0 15.76 16.65 4.32 o 6 1 0 45.38 39.68 5.60 o 7 1 0 0.02 1.36 6.23 o 8 1 0 23.65 22.72 8.00 o 9 1 0 1381.60 1428.37 13.70 o 10 1 0 16.48 12.76 8.22 o 11 1 0 21.28 14.30 8.44 o 12 1 0 1444.53 1432.96 19.01 o 13 1 0 103.95 88.74 13.52 o 14 1 0 275.82 264.85 14.70 o 15 1 0 0.15 -6.46 14.18 o 16 1 0 1013.39 976.22 18.24 o 17 1 0 103.65 86.77 17.05 o 18 1 0 265.87 260.81 19.40 o 19 1 0 1032.17 1024.39 24.04 o 20 1 0 203.95 204.64 27.74 o 21 1 0 95.75 120.89 27.43 o 22 1 0 1.19 4.61 31.26 o 23 1 0 0.12 -3.38 28.64 o 24 1 0 56.72 39.80 38.68 o 25 1 0 200.07 166.23 43.09 o 26 1 0 0.00 -8.45 55.33 o 27 1 0 109.04 80.58 67.14 o 28 1 0 0.18 -29.03 128.72 o 0 2 0 17338.27 17685.89 192.01 o 1 2 0 15909.37 16196.70 123.09 o 2 2 0 13492.62 13800.73 95.72 o 3 2 0 1509.24 1404.59 18.52 o 4 2 0 49.65 36.76 6.52 o 5 2 0 139.12 147.20 6.03 o 6 2 0 2145.43 2355.36 21.69 o 7 2 0 4925.91 5088.90 47.27 o 8 2 0 9561.58 9553.20 54.88 o 9 2 0 4499.40 4510.85 20.70 o 10 2 0 2057.90 2142.59 24.37 o 11 2 0 92.11 96.69 9.62 o 12 2 0 951.41 954.06 15.03 o 13 2 0 7625.72 7471.46 113.06 o 14 2 0 7132.05 7015.78 51.43 o 15 2 0 1584.10 1592.64 24.90 o 16 2 0 1435.07 1384.96 24.52 o 17 2 0 2.54 0.61 9.74 o 18 2 0 2198.26 2165.43 28.66 o 19 2 0 53.40 43.66 23.69 o 20 2 0 1039.07 1090.65 24.71 o 21 2 0 35.90 47.39 29.12 o 22 2 0 17.36 13.31 27.71 o 23 2 0 3.40 -4.97 39.75 o 24 2 0 356.30 344.97 48.77 o 25 2 0 358.20 399.23 54.31 o 26 2 0 41.51 94.03 54.72 o 27 2 0 44.00 63.12 64.73 o 1 3 0 157.10 156.13 6.36 o 2 3 0 374.52 412.32 7.60 o 3 3 0 884.65 846.88 10.22 o 4 3 0 3621.26 3786.49 21.56 o 5 3 0 1498.64 1537.54 14.28 o 6 3 0 1809.27 1820.62 13.75 o 7 3 0 492.32 453.71 8.91 o 8 3 0 1465.05 1610.51 14.90 o 9 3 0 1138.41 1200.45 19.21 o 10 3 0 4125.58 4345.25 25.63 o 11 3 0 600.72 644.60 11.78 o 12 3 0 426.61 431.72 12.72 o 13 3 0 1572.33 1545.34 29.76 o 14 3 0 27.67 27.98 16.74 o 15 3 0 853.65 834.94 22.46 o 16 3 0 517.63 497.25 29.02 o 17 3 0 271.99 268.45 27.12 o 18 3 0 4.07 -4.26 15.79 o 19 3 0 56.15 66.22 24.66 o 20 3 0 50.84 68.43 25.69 o 21 3 0 546.76 508.92 32.06 o 22 3 0 110.75 111.20 36.85 o 23 3 0 3.44 28.32 35.43 o 24 3 0 2.02 30.89 53.12 o 25 3 0 67.88 115.51 50.09 o 26 3 0 0.70 52.25 56.95 o 0 4 0 905.05 962.62 17.55 o 1 4 0 2910.14 2725.39 27.63 o 2 4 0 5717.18 5818.91 66.04 o 3 4 0 2667.02 2700.59 35.98 o 4 4 0 2354.23 2360.62 20.01 o 5 4 0 212.44 193.68 9.29 o 6 4 0 480.93 445.17 10.75 o 7 4 0 1311.04 1227.33 16.23 o 8 4 0 3105.21 3206.73 32.08 o 9 4 0 813.63 768.53 14.11 o 10 4 0 107.28 115.39 14.28 o 11 4 0 704.98 734.99 14.93 o 12 4 0 543.29 539.94 17.28 o 13 4 0 722.02 758.68 18.16 o 14 4 0 263.14 274.75 21.91 o 15 4 0 251.96 244.09 23.49 o 16 4 0 6.96 15.67 3.87 o 17 4 0 1015.23 1004.04 29.33 o 18 4 0 1094.26 1079.42 39.10 o 19 4 0 192.98 221.16 28.90 o 20 4 0 345.10 391.38 41.43 o 21 4 0 150.63 200.38 36.20 o 22 4 0 168.44 184.18 38.11 o 23 4 0 371.48 331.69 51.99 o 24 4 0 206.63 230.65 60.16 o 25 4 0 177.51 229.75 79.65 o 1 5 0 2503.19 2702.93 49.61 o 2 5 0 439.57 421.75 13.88 o 3 5 0 0.43 -3.27 11.81 o 4 5 0 332.39 328.41 12.49 o 5 5 0 29.53 34.22 1.66 o 6 5 0 955.42 994.03 16.76 o 7 5 0 833.65 819.79 16.59 o 8 5 0 620.33 641.58 16.32 o 9 5 0 981.46 954.77 18.77 o 10 5 0 274.86 250.66 17.53 o 11 5 0 18.17 7.76 15.01 o 12 5 0 466.66 440.42 20.89 o 13 5 0 24.66 9.35 11.97 o 14 5 0 29.58 56.19 5.51 o 15 5 0 366.93 343.10 11.08 o 16 5 0 77.88 64.87 30.26 o 17 5 0 153.90 141.43 34.63 o 18 5 0 194.49 235.10 37.16 o 19 5 0 5.40 -1.82 29.78 o 20 5 0 18.76 2.66 37.38 o 21 5 0 20.02 8.78 41.61 o 22 5 0 64.31 27.15 30.86 o 23 5 0 13.63 -14.59 62.68 o 0 6 0 7539.35 7611.03 179.17 o 1 6 0 1283.98 1300.51 21.27 o 2 6 0 416.92 456.44 18.92 o 3 6 0 30.43 6.69 10.16 o 4 6 0 207.89 196.14 20.02 o 5 6 0 3548.79 3670.28 41.63 o 6 6 0 3318.58 3500.50 34.36 o 7 6 0 1443.57 1425.36 23.81 o 8 6 0 23.20 21.91 15.28 o 9 6 0 10.73 12.48 13.10 o 10 6 0 682.46 709.72 25.38 o 11 6 0 1749.42 1817.72 31.24 o 12 6 0 739.96 746.06 25.73 o 13 6 0 9.46 2.37 26.74 o 14 6 0 20.97 6.04 35.20 o 15 6 0 205.93 203.27 38.50 o 16 6 0 1972.02 2002.72 41.27 o 17 6 0 147.85 126.82 41.95 o 18 6 0 42.82 -13.01 42.30 o 19 6 0 0.83 -34.46 40.86 o 20 6 0 42.72 3.34 46.15 o 21 6 0 297.61 239.97 54.59 o 1 7 0 224.78 169.85 29.45 o 2 7 0 107.08 64.59 29.30 o 3 7 0 136.42 121.44 26.40 o 4 7 0 90.20 77.90 28.01 o 5 7 0 125.16 96.14 27.69 o 6 7 0 53.62 22.99 23.34 o 7 7 0 1.35 0.96 24.25 o 8 7 0 1.64 -0.89 27.29 o 9 7 0 6.49 25.71 30.82 o 10 7 0 1.69 16.85 33.10 o 11 7 0 3.98 -8.45 24.70 o 12 7 0 73.09 45.45 38.10 o 13 7 0 7.81 -26.07 39.54 o 14 7 0 187.88 160.06 41.02 o 15 7 0 36.17 17.27 43.89 o 16 7 0 82.21 60.85 44.82 o 17 7 0 0.82 -44.43 44.43 o 18 7 0 71.68 12.87 61.51 o 19 7 0 73.38 164.74 68.84 o 0 8 0 5.50 -3.53 51.95 o 1 8 0 163.30 207.89 39.43 o 2 8 0 1135.84 1188.94 38.81 o 3 8 0 1238.11 1267.91 41.64 o 4 8 0 404.05 408.50 42.25 o 5 8 0 10.40 -35.80 35.80 o 6 8 0 10.80 -0.16 45.48 o 7 8 0 331.40 422.29 48.99 o 8 8 0 1029.95 1095.10 49.85 o 9 8 0 365.11 412.05 53.70 o 10 8 0 1.83 -6.91 47.95 o 11 8 0 106.74 78.34 48.47 o 12 8 0 6.29 -45.98 62.06 o 13 8 0 407.29 293.65 73.91 o 14 8 0 399.80 352.52 78.32 o 15 8 0 32.07 -23.16 133.76 o 1 9 0 42.43 103.30 53.97 o 2 9 0 4.10 -5.14 15.19 o 3 9 0 0.22 -47.77 47.77 o 4 9 0 136.99 69.27 112.27 o 5 9 0 39.18 -101.75 101.75 o 6 9 0 211.66 135.20 108.29 o 7 9 0 66.62 199.94 100.31 o 8 9 0 5.12 57.93 89.50 o 9 9 0 55.80 115.01 120.37 o 10 9 0 49.13 10.07 43.09 o -28 1 1 212.56 171.73 66.32 o -27 1 1 10.19 -4.00 56.44 o -26 1 1 106.76 49.61 29.95 o -25 1 1 373.77 379.83 58.68 o -24 1 1 964.42 923.90 39.99 o -23 1 1 578.42 582.93 37.17 o -22 1 1 7.70 -17.65 30.58 o -21 1 1 8.32 -3.15 24.83 o -20 1 1 20.13 41.40 25.41 o -19 1 1 1151.69 1132.10 25.51 o -18 1 1 76.18 76.76 22.47 o -17 1 1 1174.29 1179.44 21.98 o -16 1 1 71.19 67.71 15.86 o -15 1 1 47.51 48.71 14.09 o -14 1 1 1657.65 1643.81 19.57 o -13 1 1 665.52 637.14 12.72 o -12 1 1 424.17 377.85 11.27 o -11 1 1 40.64 40.78 10.65 o -10 1 1 21.31 29.92 9.37 o -9 1 1 6696.93 6769.13 30.77 o -8 1 1 17.76 32.55 8.46 o -7 1 1 80.01 85.51 7.30 o -6 1 1 11115.29 11167.06 55.37 o -5 1 1 66.05 57.02 4.50 o -4 1 1 5032.85 5021.53 20.60 o -3 1 1 10005.83 9667.76 60.74 o -2 1 1 5127.46 5100.93 28.79 o -1 1 1 914.20 850.90 8.01 o 0 1 1 2070.70 2204.63 11.80 o 1 1 1 100.89 93.94 3.75 o 2 1 1 21680.44 21077.05 77.00 o 3 1 1 4924.47 4929.90 28.70 o 4 1 1 2597.20 2499.20 24.99 o 5 1 1 653.23 680.71 8.40 o 6 1 1 247.95 234.30 6.68 o 7 1 1 5631.11 5454.48 40.59 o 8 1 1 4501.58 4277.84 24.73 o 9 1 1 1213.39 1128.95 14.16 o 10 1 1 8915.37 9539.33 36.72 o 11 1 1 2285.86 2495.42 18.43 o 12 1 1 5549.76 5607.18 28.33 o 13 1 1 1228.03 1222.23 17.40 o 14 1 1 2064.75 2026.55 23.05 o 15 1 1 374.89 363.05 17.67 o 16 1 1 137.42 120.37 18.89 o 17 1 1 380.33 357.74 19.84 o 18 1 1 1661.92 1612.96 26.82 o 19 1 1 633.01 608.16 19.93 o 20 1 1 670.80 702.70 22.90 o 21 1 1 108.79 112.85 29.14 o 22 1 1 47.15 52.72 32.59 o 23 1 1 449.35 440.86 38.15 o 24 1 1 841.26 828.19 59.94 o 25 1 1 349.55 378.30 50.38 o 26 1 1 133.93 126.90 50.08 o 27 1 1 0.81 -21.88 59.11 o 28 1 1 5.11 57.27 81.61 o -27 2 1 248.66 358.60 77.79 o -26 2 1 45.17 99.31 58.59 o -25 2 1 33.05 116.27 49.82 o -24 2 1 0.06 28.02 42.31 o -23 2 1 267.53 302.27 40.06 o -22 2 1 826.59 806.53 35.40 o -21 2 1 24.74 26.54 28.78 o -20 2 1 307.44 312.33 30.15 o -19 2 1 0.35 -2.23 21.33 o -18 2 1 266.97 237.52 23.23 o -17 2 1 1118.78 1051.37 21.10 o -16 2 1 1722.66 1651.01 24.07 o -15 2 1 1093.78 1064.56 19.31 o -14 2 1 3984.79 3933.06 36.92 o -13 2 1 1117.75 1066.41 17.60 o -12 2 1 912.36 873.43 12.90 o -11 2 1 3091.39 3156.14 27.05 o -10 2 1 1999.69 2093.23 18.53 o -9 2 1 3121.74 3062.26 22.97 o -8 2 1 4911.14 5096.46 27.58 o -7 2 1 1391.23 1428.74 12.39 o -6 2 1 423.72 416.17 6.60 o -5 2 1 1044.38 1093.44 9.58 o -4 2 1 1940.94 1860.25 10.82 o -3 2 1 5654.47 5248.69 18.42 o -2 2 1 13302.77 13720.92 95.49 o -1 2 1 417.67 436.24 6.57 o 0 2 1 34961.08 32395.90 46.76 o 1 2 1 32528.83 31922.76 47.96 o 2 2 1 0.65 5.67 5.18 o 3 2 1 2631.84 2764.87 17.34 o 4 2 1 3414.26 3528.01 19.14 o 5 2 1 949.21 942.69 9.95 o 6 2 1 1666.96 1702.48 15.59 o 7 2 1 3124.49 3171.90 27.88 o 8 2 1 2068.67 2062.36 20.29 o 9 2 1 1434.72 1552.89 14.18 o 10 2 1 5530.32 5557.18 34.20 o 11 2 1 299.15 276.75 10.75 o 12 2 1 9.02 3.68 7.08 o 13 2 1 1605.02 1524.37 20.02 o 14 2 1 203.50 194.87 17.54 o 15 2 1 1371.49 1311.91 30.62 o 16 2 1 5409.08 5520.29 48.88 o 17 2 1 312.49 315.98 23.15 o 18 2 1 594.97 605.56 31.46 o 19 2 1 644.95 646.37 25.80 o 20 2 1 921.93 962.36 52.43 o 21 2 1 196.90 175.12 27.82 o 22 2 1 116.02 119.39 36.52 o 23 2 1 79.47 61.56 38.26 o 24 2 1 57.61 89.89 48.54 o 25 2 1 101.65 85.84 73.79 o 26 2 1 39.94 35.45 83.15 o 27 2 1 44.41 -11.45 64.58 o -26 3 1 200.16 264.13 56.54 o -25 3 1 19.67 70.97 54.50 o -24 3 1 5.29 55.01 46.01 o -23 3 1 327.12 362.21 49.35 o -22 3 1 1504.23 1634.06 45.01 o -21 3 1 363.30 347.39 34.89 o -20 3 1 2.43 42.35 24.17 o -19 3 1 425.55 426.25 25.85 o -18 3 1 1872.84 1955.63 29.80 o -17 3 1 257.30 257.53 22.48 o -16 3 1 2231.21 2227.73 30.00 o -15 3 1 2254.18 2285.34 26.61 o -14 3 1 856.27 833.17 17.97 o -13 3 1 44.54 35.39 14.96 o -12 3 1 131.15 126.81 13.54 o -11 3 1 9891.15 10148.53 39.47 o -10 3 1 6641.21 6912.87 48.50 o -9 3 1 245.39 269.47 10.12 o -8 3 1 297.99 313.05 9.02 o -7 3 1 109.79 111.93 8.64 o -6 3 1 4491.32 4639.18 42.90 o -5 3 1 1236.33 1252.94 14.09 o -4 3 1 673.65 710.42 10.05 o -3 3 1 52.78 45.71 6.63 o -2 3 1 327.71 332.49 6.79 o -1 3 1 813.19 743.21 8.56 o 0 3 1 6.05 7.51 5.63 o 1 3 1 4021.07 4100.16 39.63 o 2 3 1 4730.12 5107.83 41.08 o 3 3 1 89.88 86.98 7.69 o 4 3 1 4022.11 4320.86 38.83 o 5 3 1 7209.71 7224.71 51.35 o 6 3 1 1665.42 1542.90 19.53 o 7 3 1 4324.71 4390.59 27.88 o 8 3 1 273.00 279.24 9.94 o 9 3 1 2329.63 2500.69 18.97 o 10 3 1 7085.42 7118.19 32.96 o 11 3 1 6557.19 6800.23 33.49 o 12 3 1 606.30 593.20 15.81 o 13 3 1 110.60 105.83 14.42 o 14 3 1 300.98 288.58 18.35 o 15 3 1 1422.38 1376.74 26.26 o 16 3 1 4922.91 4789.25 48.62 o 17 3 1 2660.77 2658.46 37.97 o 18 3 1 49.96 53.56 25.55 o 19 3 1 3.58 -8.23 17.56 o 20 3 1 168.64 137.95 32.75 o 21 3 1 844.63 802.14 36.46 o 22 3 1 1611.84 1601.55 33.70 o 23 3 1 256.78 219.98 42.91 o 24 3 1 115.29 124.56 41.08 o 25 3 1 137.31 159.41 50.23 o 26 3 1 191.93 204.95 61.24 o -25 4 1 169.87 176.04 61.84 o -24 4 1 70.26 70.32 54.53 o -23 4 1 179.98 172.36 49.08 o -22 4 1 747.16 744.58 47.91 o -21 4 1 1.91 13.40 32.68 o -20 4 1 714.22 722.82 34.85 o -19 4 1 500.57 471.15 30.81 o -18 4 1 3.31 0.25 25.60 o -17 4 1 982.46 1022.34 28.81 o -16 4 1 3049.98 3080.61 47.80 o -15 4 1 102.09 91.89 24.11 o -14 4 1 3108.44 3201.85 35.74 o -13 4 1 681.91 620.25 20.61 o -12 4 1 693.89 703.32 17.76 o -11 4 1 1628.99 1613.96 23.99 o -10 4 1 117.62 123.87 14.42 o -9 4 1 340.17 334.61 12.92 o -8 4 1 3234.15 3275.17 29.47 o -7 4 1 3.50 -0.61 4.64 o -6 4 1 515.58 503.39 11.14 o -5 4 1 921.23 948.37 17.27 o -4 4 1 141.09 132.20 9.54 o -3 4 1 5.01 -4.01 4.03 o -2 4 1 337.26 349.92 9.69 o -1 4 1 239.11 256.90 10.70 o 0 4 1 2020.61 2079.48 27.16 o 1 4 1 2993.37 3235.38 21.13 o 2 4 1 7017.31 7294.87 57.73 o 3 4 1 81.26 100.21 10.70 o 4 4 1 390.65 427.80 10.81 o 5 4 1 798.82 797.09 12.30 o 6 4 1 11.39 31.97 11.18 o 7 4 1 5.45 2.80 10.43 o 8 4 1 1056.52 1110.90 15.92 o 9 4 1 142.32 137.40 14.14 o 10 4 1 1687.16 1715.37 20.33 o 11 4 1 1448.37 1483.14 19.63 o 12 4 1 7.43 5.85 7.58 o 13 4 1 1343.37 1329.76 23.47 o 14 4 1 774.03 776.35 21.95 o 15 4 1 31.68 55.96 21.38 o 16 4 1 1924.50 2024.11 48.22 o 17 4 1 1.22 -17.70 31.78 o 18 4 1 82.01 28.23 30.63 o 19 4 1 102.47 91.22 6.75 o 20 4 1 43.09 10.01 34.30 o 21 4 1 6.31 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