#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211613.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_2211613_Fobs loop_ _publ_author_name 'Visser, Hendrik G.' _publ_section_title ; Barium di-\m-hydroxo-bis[(nitrilotriacetato)chromium(III)] hexahydrate ; _journal_coeditor_code SJ2140 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3272 _journal_page_last m3274 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.513 _cell_angle_beta 65.039 _cell_angle_gamma 75.568 _cell_length_a 11.0363 _cell_length_b 11.0609 _cell_length_c 11.6223 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file sj2140Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6fdv1_0m in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.23 _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' 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 2505.00 2725.14 37.59 o 3 0 0 11740.95 11759.21 142.46 o 4 0 0 2122.30 2003.10 37.13 o 5 0 0 8991.66 8888.03 124.77 o 6 0 0 1802.74 1698.39 44.05 o 7 0 0 912.37 966.26 57.50 o 8 0 0 2903.76 2903.67 81.81 o 9 0 0 9.69 27.60 12.18 o 10 0 0 5692.98 5730.22 192.52 o 11 0 0 318.92 294.94 35.77 o 12 0 0 1142.85 997.90 77.78 o 13 0 0 1286.30 1392.09 110.16 o -13 1 0 375.31 358.75 62.69 o -12 1 0 405.20 429.32 65.73 o -11 1 0 1268.68 1320.09 126.26 o -10 1 0 7861.88 7761.47 185.91 o -9 1 0 14.75 29.73 12.59 o -8 1 0 1066.64 1056.25 44.01 o -7 1 0 7292.90 7083.18 139.56 o -6 1 0 101.50 107.46 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63.03 o 6 12 13 465.92 416.38 68.12 o 7 12 13 1867.43 1866.99 207.02 o 3 0 14 1669.22 1625.10 70.01 o 4 0 14 212.50 222.63 32.41 o 5 0 14 363.82 388.04 38.16 o 6 0 14 668.24 669.80 56.42 o 7 0 14 1.96 14.30 28.56 o 2 1 14 6.71 30.76 16.59 o 3 1 14 1010.89 1081.09 68.40 o 4 1 14 231.07 170.05 28.39 o 5 1 14 213.14 270.16 42.57 o 6 1 14 4392.32 4365.36 130.18 o 7 1 14 36.79 47.54 18.57 o 8 1 14 1045.57 1092.21 86.71 o 9 1 14 354.42 355.48 52.82 o 1 2 14 1579.74 1622.55 80.43 o 2 2 14 426.34 440.96 43.17 o 3 2 14 265.58 340.55 41.68 o 4 2 14 2447.12 2512.42 98.85 o 5 2 14 2360.54 2336.59 109.98 o 6 2 14 1788.40 1817.58 123.58 o 7 2 14 788.23 802.50 59.80 o 8 2 14 675.51 644.65 43.76 o 9 2 14 2029.48 2007.31 128.62 o 1 3 14 1.14 -10.60 14.10 o 2 3 14 1415.96 1421.63 159.81 o 3 3 14 597.35 500.16 61.74 o 4 3 14 209.06 198.45 35.27 o 5 3 14 3500.35 3485.70 180.77 o 6 3 14 2.47 20.71 18.82 o 7 3 14 576.63 520.64 59.80 o 8 3 14 1391.88 1480.22 104.74 o 9 3 14 33.68 30.05 19.17 o 10 3 14 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17.56 40.65 22.81 o 10 6 14 738.02 609.05 65.12 o 11 6 14 50.18 86.24 38.94 o 1 7 14 2006.33 1879.79 130.19 o 2 7 14 74.11 105.33 79.57 o 3 7 14 1357.71 1263.07 103.12 o 4 7 14 2057.24 2078.19 123.79 o 5 7 14 3997.41 3763.13 167.92 o 6 7 14 1852.00 1746.82 111.29 o 7 7 14 91.89 121.49 35.47 o 8 7 14 1933.01 1946.10 140.13 o 9 7 14 1905.12 1694.51 107.35 o 10 7 14 1056.30 927.62 81.47 o 11 7 14 1035.27 873.40 80.72 o 1 8 14 257.79 193.63 46.52 o 2 8 14 1636.04 1532.76 186.23 o 3 8 14 1030.65 1173.74 178.22 o 4 8 14 1237.21 1203.37 101.38 o 5 8 14 130.60 166.74 41.58 o 6 8 14 714.64 646.64 75.41 o 7 8 14 1250.48 1214.31 96.96 o 8 8 14 1410.77 1375.23 101.43 o 9 8 14 1231.58 1200.08 95.85 o 10 8 14 176.53 157.35 40.63 o 2 9 14 3782.98 3737.01 294.51 o 3 9 14 419.87 440.02 68.18 o 4 9 14 133.74 141.80 42.44 o 5 9 14 4105.09 4169.30 188.48 o 6 9 14 2.90 -11.65 20.68 o 7 9 14 1869.44 1973.48 126.82 o 8 9 14 762.02 751.08 105.63 o 9 9 14 1196.77 1076.27 95.95 o 10 9 14 522.62 478.22 68.19 o 3 10 14 1536.78 1466.01 121.45 o 4 10 14 170.17 117.70 40.96 o 5 10 14 590.19 593.79 118.70 o 6 10 14 3252.05 3294.99 232.49 o 7 10 14 809.12 877.17 92.60 o 8 10 14 125.78 67.63 35.67 o 9 10 14 792.80 662.92 80.38 o 6 11 14 1264.51 1327.59 142.89 o 7 11 14 660.00 664.80 84.66 o 4 3 15 155.34 155.84 29.75 o 5 3 15 2293.48 2229.45 94.98 o 6 3 15 36.50 30.74 22.88 o 7 3 15 160.45 118.87 31.46 o 3 4 15 632.84 656.51 105.09 o 4 4 15 93.98 108.63 30.74 o 5 4 15 50.00 49.27 21.04 o 6 4 15 2415.02 2158.89 111.65 o 7 4 15 26.84 26.11 23.33 o 8 4 15 1307.28 1371.11 93.86 o 3 5 15 322.21 401.70 59.14 o 4 5 15 833.04 854.27 69.06 o 5 5 15 166.81 178.23 39.87 o 6 5 15 109.94 152.97 47.01 o 7 5 15 2980.79 3118.78 206.69 o 8 5 15 513.92 560.56 71.57 o 9 5 15 234.44 196.20 39.65 o 3 6 15 795.97 983.16 95.05 o 4 6 15 482.46 484.13 54.99 o 5 6 15 7576.86 7265.31 262.13 o 6 6 15 31.07 47.11 28.70 o 7 6 15 7.85 20.56 22.00 o 8 6 15 2137.24 2155.30 141.83 o 9 6 15 376.03 403.39 56.23 o 4 7 15 21.04 -14.36 24.02 o 5 7 15 1437.70 1627.79 114.93 o 6 7 15 101.25 98.28 34.07 o 7 7 15 388.75 322.54 53.47 o 8 7 15 3027.06 2937.73 143.54 o 9 7 15 1717.51 2017.65 114.78 o 4 8 15 508.51 500.12 72.71 o 5 8 15 219.52 222.87 70.22 o 6 8 15 1143.02 1058.96 95.99 o 7 8 15 2313.07 2040.84 124.45 o 8 8 15 344.30 461.35 66.12 o 6 9 15 886.40 836.34 91.25 o 7 9 15 3073.22 3139.60 168.91 o