#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012856.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_2012856_Fobs loop_ _publ_author_name 'Zhou, Bei-Chuan' 'Yao, You-Wei' 'Wang, Ru-Ji' _publ_section_title ; Heptairon bis(phosphate) tetrakis(hydrogenphosphate) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i109 _journal_page_last i110 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.030 _cell_angle_beta 109.175 _cell_angle_gamma 101.659 _cell_length_a 6.5284 _cell_length_b 7.9557 _cell_length_c 9.5009 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.7833 _[local]_cod_data_source_file br1377Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cuial-4 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.17 _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 1 0 0 1465.35 1304.28 35.59 o 2 0 0 90.22 103.70 9.38 o 3 0 0 4321.23 4549.85 183.77 o 4 0 0 921.72 882.62 38.05 o 5 0 0 335.16 368.06 29.98 o 6 0 0 2272.85 2543.42 125.74 o 7 0 0 13.09 18.17 13.89 o -7 1 0 30.84 27.34 17.51 o -6 1 0 490.62 415.78 33.36 o -5 1 0 122.98 117.69 16.75 o -4 1 0 57.19 70.37 12.65 o -3 1 0 271.84 266.03 17.56 o -2 1 0 13270.03 11592.28 378.25 o -1 1 0 226.75 199.76 26.66 o 0 1 0 768.20 1018.97 42.43 o 1 1 0 1522.43 1865.13 55.57 o 2 1 0 62.38 58.49 7.95 o 3 1 0 109.15 107.70 11.67 o 4 1 0 18474.20 15750.60 715.93 o 5 1 0 518.83 458.85 30.46 o 6 1 0 48.71 67.03 19.92 o 7 1 0 738.19 810.04 53.13 o -7 2 0 2.03 0.00 6.34 o -6 2 0 1806.83 1855.36 97.60 o -5 2 0 1467.51 1466.71 68.35 o -4 2 0 202.98 193.85 23.49 o -3 2 0 347.17 400.53 19.85 o -2 2 0 5776.99 6141.14 283.47 o -1 2 0 113.49 117.96 5.38 o 0 2 0 1503.34 1908.94 52.10 o 1 2 0 62.34 77.79 5.45 o 2 2 0 2584.91 3471.01 141.86 o 3 2 0 136.45 134.06 13.95 o 4 2 0 1428.07 1311.45 61.42 o 5 2 0 133.49 101.57 17.95 o 6 2 0 11.46 25.85 15.38 o -7 3 0 13.26 0.00 11.47 o -6 3 0 2956.52 2803.23 126.00 o -5 3 0 4.13 2.02 9.84 o -4 3 0 1493.31 1452.30 70.93 o -3 3 0 33.19 28.64 8.45 o -2 3 0 2071.83 1822.85 82.61 o -1 3 0 2910.21 3326.74 91.47 o 0 3 0 6036.83 8245.40 387.10 o 1 3 0 867.44 895.72 34.30 o 2 3 0 5998.82 6454.83 239.97 o 3 3 0 5.61 2.11 5.47 o 4 3 0 3.75 0.00 4.87 o 5 3 0 9.99 0.00 7.06 o 6 3 0 49.27 34.00 21.36 o -7 4 0 211.25 199.18 35.06 o -6 4 0 4267.31 4641.33 199.82 o -5 4 0 614.19 695.78 38.24 o -4 4 0 952.05 977.16 45.21 o -3 4 0 4.21 5.48 6.15 o -2 4 0 3693.99 3658.52 148.24 o -1 4 0 807.32 973.80 70.52 o 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o -2 7 0 883.14 805.53 43.43 o -1 7 0 1213.48 1303.79 45.36 o 0 7 0 1106.24 1257.26 39.69 o 1 7 0 2478.70 2293.56 76.83 o 2 7 0 425.27 438.30 26.95 o 3 7 0 10.32 6.95 8.87 o -6 8 0 1.43 10.07 10.16 o -5 8 0 109.88 97.14 17.72 o -4 8 0 7.78 6.70 9.01 o -3 8 0 3505.16 3628.32 168.63 o -2 8 0 1391.60 1466.66 66.09 o -1 8 0 10.48 1.03 3.26 o 0 8 0 835.45 903.14 30.57 o 1 8 0 5.36 6.19 6.59 o 2 8 0 187.84 170.59 21.28 o -4 9 0 868.80 972.28 50.91 o -3 9 0 231.76 211.31 22.17 o -2 9 0 62.80 64.54 13.32 o -1 9 0 231.40 210.99 13.15 o 0 9 0 13.68 7.69 7.86 o -1 -9 1 75.64 58.55 30.10 o 0 -9 1 1154.94 974.69 37.81 o 1 -9 1 4.44 8.03 4.10 o 2 -9 1 242.36 266.20 24.20 o 3 -9 1 824.57 815.72 38.85 o 4 -9 1 654.53 670.03 39.08 o -2 -8 1 152.54 126.90 18.21 o -1 -8 1 107.42 97.26 10.62 o 0 -8 1 259.20 207.72 11.97 o 1 -8 1 3661.86 3868.33 455.61 o 2 -8 1 146.57 174.18 17.03 o 3 -8 1 197.04 212.31 18.98 o 4 -8 1 1287.77 1350.16 52.45 o 5 -8 1 6.67 0.00 7.61 o 6 -8 1 31.69 34.19 18.04 o -3 -7 1 30.04 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1 1169.87 1123.41 55.57 o -5 -4 1 208.96 216.00 26.04 o -4 -4 1 511.85 495.73 27.51 o -3 -4 1 310.76 303.28 19.52 o -2 -4 1 9148.47 10248.79 454.46 o -1 -4 1 2244.44 2658.75 81.20 o 0 -4 1 455.07 635.62 54.98 o 1 -4 1 1088.24 1287.19 41.16 o 2 -4 1 108.39 107.95 12.28 o 3 -4 1 665.75 744.87 39.09 o 4 -4 1 9134.20 8110.83 330.55 o 5 -4 1 51.68 37.82 12.71 o 6 -4 1 20.18 18.98 16.15 o 7 -4 1 4590.97 5158.55 215.16 o -6 -3 1 382.78 354.99 33.25 o -5 -3 1 228.04 162.80 19.33 o -4 -3 1 1659.58 1641.64 81.10 o -3 -3 1 195.94 193.96 14.43 o -2 -3 1 6143.55 7033.89 239.53 o -1 -3 1 648.94 833.47 29.52 o 0 -3 1 1001.81 1321.77 44.90 o 1 -3 1 362.71 316.56 54.27 o 2 -3 1 2746.79 2474.17 105.20 o 3 -3 1 634.90 589.53 28.01 o 4 -3 1 12.06 11.09 8.80 o 5 -3 1 978.18 845.20 45.02 o 6 -3 1 34.73 22.73 15.99 o 7 -3 1 358.34 358.54 38.78 o -7 -2 1 322.87 389.58 38.20 o -6 -2 1 1280.60 1441.54 61.22 o -5 -2 1 289.31 297.55 26.78 o -4 -2 1 1438.61 1323.84 66.37 o -3 -2 1 10414.70 11342.69 491.30 o -2 -2 1 1903.46 2222.56 92.18 o -1 -2 1 327.03 405.59 36.96 o 0 -2 1 1639.01 1834.71 57.66 o 1 -2 1 1507.17 1756.25 50.05 o 2 -2 1 3468.20 3608.21 146.54 o 3 -2 1 202.39 235.82 15.88 o 4 -2 1 79.18 76.38 12.34 o 5 -2 1 2277.52 2174.10 96.06 o 6 -2 1 342.20 317.45 34.07 o 7 -2 1 155.56 86.61 32.08 o -7 -1 1 92.37 59.09 31.62 o -6 -1 1 1123.82 1220.90 63.45 o -5 -1 1 97.57 77.06 15.75 o -4 -1 1 415.15 441.83 23.42 o -3 -1 1 765.78 681.42 32.88 o -2 -1 1 6885.06 8076.71 309.95 o -1 -1 1 717.29 686.18 29.59 o 0 -1 1 1419.99 1302.34 38.30 o 1 -1 1 5941.94 5886.04 349.32 o 2 -1 1 4909.43 4014.40 152.79 o 3 -1 1 158.27 172.78 14.43 o 4 -1 1 452.26 455.77 26.27 o 5 -1 1 148.31 149.72 19.28 o 6 -1 1 3709.91 3370.53 167.62 o 7 -1 1 0.70 0.00 10.39 o -7 0 1 227.50 223.78 31.81 o -6 0 1 194.12 192.59 25.23 o -5 0 1 18.17 25.96 15.71 o -4 0 1 533.48 514.50 25.00 o -3 0 1 607.96 603.85 31.83 o -2 0 1 13262.86 11989.73 353.26 o -1 0 1 204.09 177.21 8.15 o 0 0 1 10.94 15.40 2.47 o 1 0 1 864.57 888.68 27.04 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