#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011501.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_2011501_Fobs loop_ _publ_author_name 'M\"uller, Peter' 'Us\'on, Isabel' 'Prust, J\"org' 'Roesky, Herbert W.' _publ_section_title ; Tetrameric indium trichloride, a new modification of a widely used compound ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1300 _journal_page_last 1301 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.463 _cell_angle_beta 109.568 _cell_angle_gamma 114.197 _cell_length_a 10.9618 _cell_length_b 11.4071 _cell_length_c 11.6740 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.7811 _[local]_cod_data_source_file de1146Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' vorab in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.03 _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 32945.59 28383.71 1334.92 o 2 0 0 175.42 172.80 6.61 o 3 0 0 14288.49 12413.31 69.74 o 4 0 0 13198.69 11961.07 100.20 o 5 0 0 2400.91 2357.31 34.79 o 6 0 0 875.03 889.29 18.62 o 7 0 0 2.58 29.72 11.02 o 8 0 0 3.08 35.20 12.09 o 9 0 0 375.15 369.19 18.70 o 10 0 0 7.44 7.10 19.35 o 11 0 0 805.80 792.77 30.30 o -12 1 0 14.36 49.81 19.44 o -11 1 0 140.30 148.62 16.58 o -10 1 0 429.07 449.95 22.29 o -9 1 0 5340.18 5488.85 80.93 o -8 1 0 4179.48 4230.05 59.12 o -7 1 0 420.56 451.18 15.60 o -6 1 0 23189.33 21771.76 211.91 o -5 1 0 36795.15 34811.75 150.75 o -4 1 0 8794.43 8933.73 63.37 o -3 1 0 0.29 7.76 5.47 o -2 1 0 976.04 1095.48 15.11 o -1 1 0 21212.99 20766.27 712.33 o 1 1 0 184.37 188.47 6.37 o 2 1 0 591.15 585.02 11.35 o 3 1 0 1154.74 1041.91 17.39 o 4 1 0 11069.19 10212.30 95.38 o 5 1 0 8.61 29.32 7.84 o 6 1 0 2990.08 2880.35 42.55 o 7 1 0 10693.96 10503.42 103.14 o 8 1 0 11529.93 10947.90 135.72 o 9 1 0 35.50 39.85 13.96 o 10 1 0 1846.46 1796.87 46.63 o 11 1 0 2380.88 2558.85 62.63 o -12 2 0 61.73 80.68 20.91 o -11 2 0 2607.44 2592.33 52.92 o -10 2 0 4595.11 4986.88 71.37 o -9 2 0 1232.82 1229.90 24.25 o -8 2 0 103.41 121.19 10.21 o -7 2 0 4549.91 4694.78 49.89 o -6 2 0 5482.13 5476.85 80.76 o -5 2 0 58.86 108.77 6.70 o -4 2 0 360.43 376.62 8.74 o -3 2 0 203.05 212.65 5.39 o -2 2 0 9720.55 9216.93 53.65 o -1 2 0 4008.53 4760.93 38.79 o 0 2 0 577.23 560.52 11.60 o 1 2 0 12322.83 11749.65 79.05 o 2 2 0 64460.40 57865.34 246.37 o 3 2 0 33880.45 31243.72 240.08 o 4 2 0 6.87 30.87 7.59 o 5 2 0 5757.29 5580.15 60.59 o 6 2 0 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45.81 o -6 4 0 1732.56 1835.01 25.48 o -5 4 0 6577.45 6564.66 68.92 o -4 4 0 25959.38 25171.81 274.38 o -3 4 0 2236.04 2416.11 38.14 o -2 4 0 466.51 524.59 11.43 o -1 4 0 238.93 247.11 7.27 o 0 4 0 3293.38 3430.67 41.89 o 1 4 0 7269.21 7186.02 77.82 o 2 4 0 187.78 190.84 7.35 o 3 4 0 4857.60 4767.95 49.65 o 4 4 0 17871.55 18246.13 162.67 o 5 4 0 10939.20 11216.73 153.36 o 6 4 0 3.60 26.46 13.31 o 7 4 0 1835.72 1852.48 37.73 o 8 4 0 2600.28 2478.99 45.32 o 9 4 0 2707.03 2672.12 59.53 o -13 5 0 977.33 999.45 34.30 o -12 5 0 1292.53 1290.08 34.22 o -11 5 0 274.23 304.68 18.05 o -10 5 0 2070.50 2011.97 36.75 o -9 5 0 1724.76 1737.99 33.15 o -8 5 0 119.14 142.66 10.70 o -7 5 0 74.66 81.17 9.47 o -6 5 0 181.13 180.39 9.15 o -5 5 0 4184.89 4237.56 46.30 o -4 5 0 12705.55 12967.14 90.40 o -3 5 0 543.22 570.32 11.35 o -2 5 0 11403.48 11940.49 130.74 o -1 5 0 36022.69 35954.35 160.63 o 0 5 0 18710.06 18750.46 129.84 o 1 5 0 9.59 17.23 5.80 o 2 5 0 734.13 720.01 13.47 o 3 5 0 15850.72 15728.84 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8627.26 135.97 o -6 7 0 708.46 731.52 17.15 o -5 7 0 214.84 254.78 11.27 o -4 7 0 45.64 50.30 8.33 o -3 7 0 200.17 254.46 10.13 o -2 7 0 6100.53 6466.42 66.47 o -1 7 0 273.85 324.44 11.27 o 0 7 0 6769.21 6701.11 75.45 o 1 7 0 9641.54 10168.29 102.24 o 2 7 0 8454.17 8784.54 107.55 o 3 7 0 80.37 95.79 12.09 o 4 7 0 1046.40 1005.41 27.60 o 5 7 0 4203.23 4202.45 70.15 o 6 7 0 4394.65 4371.73 75.54 o 7 7 0 855.21 872.96 30.62 o -13 8 0 163.41 200.15 26.87 o -12 8 0 236.47 277.40 23.60 o -11 8 0 195.93 235.43 20.33 o -10 8 0 127.70 138.82 15.35 o -9 8 0 0.34 12.17 12.09 o -8 8 0 2871.15 2840.91 52.67 o -7 8 0 2776.06 2759.00 44.10 o -6 8 0 37.47 52.59 9.80 o -5 8 0 2172.04 2277.45 38.22 o -4 8 0 9014.34 9734.75 105.10 o -3 8 0 15647.91 16598.69 216.24 o -2 8 0 1603.72 1508.12 28.25 o -1 8 0 2163.93 2255.48 31.03 o 0 8 0 9949.67 10025.54 103.95 o 1 8 0 8770.91 9115.84 86.72 o 2 8 0 308.25 306.56 15.84 o 3 8 0 10.91 21.07 13.56 o 4 8 0 81.27 74.80 16.41 o 5 8 0 54.01 33.97 18.70 o 6 8 0 6.68 0.33 21.72 o -13 9 0 1476.61 1626.69 69.66 o -12 9 0 1347.38 1317.28 44.18 o -11 9 0 233.47 223.91 18.86 o -10 9 0 57.40 77.25 15.92 o -9 9 0 6891.68 7158.50 118.25 o -8 9 0 7004.46 6775.51 102.48 o -7 9 0 619.77 647.41 19.19 o -6 9 0 1856.61 1971.63 39.20 o -5 9 0 7167.38 7372.53 87.54 o -4 9 0 1839.05 1922.30 36.67 o -3 9 0 0.42 17.48 9.88 o -2 9 0 152.00 174.84 10.21 o -1 9 0 402.39 392.95 14.45 o 0 9 0 203.14 163.16 12.82 o 1 9 0 198.64 239.84 15.11 o 2 9 0 2309.60 2307.99 40.67 o 3 9 0 2377.98 2285.70 40.91 o 4 9 0 1433.48 1476.52 44.02 o 5 9 0 179.59 198.27 23.93 o -12 10 0 600.34 610.42 31.03 o -11 10 0 129.72 126.66 22.21 o -10 10 0 846.16 918.12 33.81 o -9 10 0 10.51 45.89 15.52 o -8 10 0 87.57 81.17 13.88 o -7 10 0 27.16 42.55 13.72 o -6 10 0 515.13 509.24 17.64 o -5 10 0 1625.72 1651.43 32.58 o -4 10 0 492.78 493.23 16.33 o -3 10 0 2317.09 2334.86 37.65 o -2 10 0 2906.60 3055.68 47.20 o -1 10 0 6228.18 6229.77 102.40 o 0 10 0 556.28 571.30 19.76 o 1 10 0 1071.67 1132.64 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