#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180849 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018012.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_2018012_Fobs loop_ _publ_author_name 'Maniam, Palanikumar' 'Stock, Norbert' _publ_section_title ; A three-dimensional tin(II) phosphonatobenzenesulfonate with Sn~4~O~12~ clusters ; _journal_coeditor_code JZ3200 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m73 _journal_page_last m76 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.100 _cell_angle_beta 86.170 _cell_angle_gamma 75.250 _cell_length_a 7.0045 _cell_length_b 8.4875 _cell_length_c 10.0570 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.7554 _cod_data_source_file jz3200Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PM1-NEW IN P1 NEW: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.83 _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 0 897.43 869.68 56.50 o 2 0 0 16352.63 16128.49 239.11 o 3 0 0 14.55 35.56 21.20 o 4 0 0 6662.25 6854.44 85.19 o 5 0 0 1937.74 1953.65 52.95 o 6 0 0 2433.25 2549.02 106.88 o -1 1 0 4884.21 4524.41 100.39 o 0 1 0 182.68 85.87 20.46 o 1 1 0 6299.52 5472.52 135.05 o 2 1 0 14.95 31.86 23.21 o 3 1 0 8965.40 9215.79 73.20 o 4 1 0 5526.02 5282.04 55.89 o 5 1 0 7437.05 7354.16 154.52 o 6 1 0 2760.05 2903.74 120.92 o 7 1 0 697.17 704.24 34.09 o 8 1 0 19.15 23.06 42.40 o -2 2 0 11786.07 11153.90 572.08 o -1 2 0 27.91 59.26 20.23 o 0 2 0 57.85 86.83 21.01 o 1 2 0 606.81 452.02 24.56 o 2 2 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1030.35 24.99 o 4 7 0 3310.21 3452.12 32.83 o 5 7 0 446.89 458.88 24.25 o 6 7 0 147.02 142.88 23.98 o 7 7 0 10.37 25.69 22.30 o 8 7 0 1421.25 1396.20 36.02 o -4 8 0 730.31 746.08 37.46 o -3 8 0 527.68 541.98 41.40 o -2 8 0 191.08 211.42 23.12 o -1 8 0 92.89 106.21 21.05 o 0 8 0 124.64 136.05 17.48 o 1 8 0 4100.92 4222.39 255.81 o 2 8 0 26.54 42.00 14.52 o 3 8 0 2721.95 2747.70 82.73 o 4 8 0 312.24 321.19 18.04 o 5 8 0 205.06 209.73 21.93 o 6 8 0 407.93 393.25 23.89 o 7 8 0 1491.52 1546.24 44.92 o -3 9 0 1.80 -16.16 30.17 o -2 9 0 483.55 487.71 26.78 o -1 9 0 938.04 936.76 66.40 o 0 9 0 3013.36 3123.09 35.09 o 1 9 0 327.47 358.52 20.14 o 2 9 0 1224.86 1289.34 33.31 o 3 9 0 51.21 49.02 26.14 o 4 9 0 699.16 717.11 22.14 o 5 9 0 506.13 462.23 24.57 o 6 9 0 1625.09 1662.02 128.41 o -1 10 0 1662.64 1751.77 44.71 o 0 10 0 88.02 77.21 33.01 o 1 10 0 672.64 650.23 26.16 o 2 10 0 434.72 492.39 29.34 o 3 10 0 363.54 351.22 21.88 o 4 10 0 403.04 370.47 45.86 o 5 10 0 2420.84 2230.62 45.79 o 2 11 0 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