#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202388.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_2202388_Fobs loop_ _publ_author_name 'Meyer, Gerd' 'Cesur, Nazife' 'Bremm, Stephan' _publ_section_title ; Tetraamminehexabromodiscandium(III) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i142 _journal_page_last i144 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.389 _cell_angle_beta 90.761 _cell_angle_gamma 109.845 _cell_length_a 7.2114 _cell_length_b 10.1568 _cell_length_c 11.3498 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bt6359Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 380.36 _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 70.28 66.66 248.53 o 2 0 0 27.77 84.58 177.93 o 3 0 0 72.54 47.50 167.03 o 4 0 0 2735.77 2629.36 185.67 o 5 0 0 884.53 1010.77 167.40 o 6 0 0 11511.53 12606.68 226.89 o 7 0 0 48.22 -28.34 160.21 o 8 0 0 318.42 246.14 153.20 o -8 1 0 75.59 87.21 147.15 o -7 1 0 103.68 -45.70 140.94 o -6 1 0 486.38 617.94 139.01 o -5 1 0 2230.15 2263.56 173.00 o -4 1 0 48123.63 48086.21 973.17 o -3 1 0 7483.00 7420.95 213.81 o -2 1 0 259.84 308.15 209.02 o -1 1 0 3281.46 3313.02 300.00 o 0 1 0 2025.18 2023.03 358.25 o 1 1 0 27349.13 26032.53 546.08 o 2 1 0 31123.90 28580.61 495.39 o 3 1 0 1107.93 804.11 168.79 o 4 1 0 880.72 894.17 161.50 o 5 1 0 4076.53 4373.92 180.92 o 6 1 0 2478.51 2566.15 211.58 o 7 1 0 640.00 580.27 178.04 o 8 1 0 275.55 248.14 201.94 o -8 2 0 913.84 1023.77 155.95 o -7 2 0 948.00 977.88 157.23 o -6 2 0 1006.99 1018.69 148.70 o -5 2 0 1311.88 1153.33 154.60 o -4 2 0 24302.40 23985.54 710.88 o -3 2 0 19259.36 18736.67 727.99 o -2 2 0 112.85 117.01 181.94 o -1 2 0 1262.14 1259.80 233.09 o 0 2 0 663.76 640.73 309.76 o 1 2 0 17410.24 16030.59 425.53 o 2 2 0 85055.77 81806.98 669.56 o 3 2 0 3513.69 3322.27 245.20 o 4 2 0 612.05 719.97 240.87 o 5 2 0 160.84 181.58 231.69 o 6 2 0 654.45 606.47 237.28 o 7 2 0 223.17 134.90 259.38 o -8 3 0 4514.40 4109.61 302.64 o -7 3 0 389.19 377.64 156.04 o -6 3 0 432.74 268.61 149.85 o -5 3 0 15.29 146.99 153.00 o -4 3 0 51.29 16.03 168.19 o -3 3 0 475.67 382.60 180.95 o -2 3 0 144670.88 150848.34 4686.71 o -1 3 0 30.65 72.18 204.03 o 0 3 0 249.10 213.90 211.44 o 1 3 0 483.00 596.03 186.03 o 2 3 0 4030.15 3943.57 196.91 o 3 3 0 892.11 792.92 165.85 o 4 3 0 13695.08 14580.82 371.50 o 5 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182.02 o -8 6 0 17.24 45.45 194.87 o -7 6 0 36.91 -72.08 169.06 o -6 6 0 4.62 -98.81 162.25 o -5 6 0 212.41 349.80 184.74 o -4 6 0 30352.12 31396.51 2246.98 o -3 6 0 441.60 401.27 181.08 o -2 6 0 268.72 151.96 182.87 o -1 6 0 1267.35 1445.22 405.99 o 0 6 0 1945.77 2203.67 198.04 o 1 6 0 545.42 570.30 191.78 o 2 6 0 7122.41 7226.72 212.91 o 3 6 0 48.43 3.04 162.98 o 4 6 0 152.23 241.56 165.77 o 5 6 0 668.53 330.71 206.64 o -8 7 0 1898.19 1701.15 176.20 o -7 7 0 456.59 643.95 234.62 o -6 7 0 353.09 445.20 164.51 o -5 7 0 2706.68 2916.93 283.49 o -4 7 0 1103.92 1233.29 162.29 o -3 7 0 5016.77 5461.65 457.09 o -2 7 0 2414.64 2301.83 210.06 o -1 7 0 10.21 120.86 206.69 o 0 7 0 6.90 57.83 164.28 o 1 7 0 8305.97 8640.00 300.74 o 2 7 0 2047.18 2029.59 219.72 o 3 7 0 305.60 306.41 175.69 o 4 7 0 62.13 10.81 181.81 o -8 8 0 1376.67 1101.69 230.22 o -7 8 0 551.76 556.24 183.50 o -6 8 0 0.17 59.38 156.99 o -5 8 0 24.74 -38.16 146.13 o -4 8 0 191.70 143.39 179.94 o -3 8 0 4881.49 5529.97 371.60 o 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