#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012132.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_2012132_Fobs loop_ _publ_author_name 'Sillanp\"a\"a, Reijo' 'Llop, Jordi' 'Vi\~nas, Clara' 'Teixidor, Francecs' 'Kivek\"as, Raikko' _publ_section_title ; \h^5^-(3)-1-Methyl-1,2-dicarbollyl-\h^5^-2',5'-dimethylpyrrolylcobalt(III) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 900 _journal_page_last 901 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.622 _cell_angle_gamma 90.000 _cell_length_a 8.1630 _cell_length_b 16.3957 _cell_length_c 11.5686 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file gd1152Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JL90' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.60 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 0 665.06 667.01 15.91 o 4 0 0 3019.40 2670.09 58.67 o 6 0 0 7.20 13.99 6.32 o 8 0 0 447.75 437.09 23.05 o 1 1 0 991.14 1008.13 21.65 o 2 1 0 6265.20 6657.92 137.24 o 3 1 0 1874.45 1970.43 43.30 o 4 1 0 238.60 259.74 10.83 o 5 1 0 1005.61 1026.38 27.16 o 6 1 0 948.99 970.43 27.85 o 7 1 0 139.84 134.28 10.66 o 8 1 0 177.11 172.99 12.79 o 9 1 0 2.05 -6.74 17.26 o 0 2 0 10705.25 10588.62 220.01 o 1 2 0 7327.59 7526.15 156.00 o 2 2 0 7.30 12.98 2.61 o 3 2 0 1295.77 1363.43 31.27 o 4 2 0 457.32 373.48 13.46 o 5 2 0 2184.20 2092.73 48.65 o 6 2 0 22.02 16.83 6.57 o 7 2 0 76.91 90.01 8.29 o 8 2 0 224.73 228.01 18.52 o 9 2 0 163.50 157.51 14.59 o 1 3 0 16.46 24.61 2.32 o 2 3 0 330.07 353.51 10.39 o 3 3 0 1133.17 1001.57 24.26 o 4 3 0 356.10 429.46 14.55 o 5 3 0 240.85 217.89 12.78 o 6 3 0 20.28 16.33 6.81 o 7 3 0 1560.85 1538.25 41.68 o 8 3 0 12.59 2.11 15.74 o 9 3 0 20.25 18.04 10.36 o 0 4 0 2486.95 2584.16 54.52 o 1 4 0 154.69 162.46 6.85 o 2 4 0 95.49 123.96 6.90 o 3 4 0 1026.38 1063.08 25.98 o 4 4 0 441.70 397.97 14.29 o 5 4 0 3326.78 3304.63 73.72 o 6 4 0 246.94 244.22 15.49 o 7 4 0 392.69 382.13 19.92 o 8 4 0 160.44 166.06 13.11 o 9 4 0 438.40 467.80 26.30 o 1 5 0 5761.30 5980.62 124.19 o 2 5 0 1404.31 1384.47 31.79 o 3 5 0 653.90 703.68 19.11 o 4 5 0 375.92 372.95 14.34 o 5 5 0 73.20 86.74 8.13 o 6 5 0 1940.62 1897.52 47.42 o 7 5 0 525.83 546.89 23.40 o 8 5 0 65.97 66.78 10.10 o 9 5 0 33.99 30.38 11.01 o 0 6 0 500.08 453.59 13.17 o 1 6 0 149.74 139.15 8.52 o 2 6 0 23.42 23.90 3.72 o 3 6 0 88.45 117.42 8.95 o 4 6 0 6036.57 6073.78 129.12 o 5 6 0 225.96 205.78 13.81 o 6 6 0 0.73 -9.37 12.75 o 7 6 0 24.97 -9.16 15.10 o 8 6 0 535.19 526.32 25.72 o 9 6 0 16.74 -18.18 19.82 o 1 7 0 32.13 68.54 5.22 o 2 7 0 3489.72 3375.29 73.05 o 3 7 0 188.24 184.10 11.06 o 4 7 0 491.52 458.76 17.83 o 5 7 0 63.75 67.90 7.05 o 6 7 0 810.61 760.57 26.06 o 7 7 0 146.42 145.92 12.27 o 8 7 0 89.81 93.40 10.52 o 0 8 0 1639.89 1651.08 38.23 o 1 8 0 860.92 793.11 21.35 o 2 8 0 1.05 1.39 5.51 o 3 8 0 1032.75 964.18 26.10 o 4 8 0 1522.73 1536.87 38.65 o 5 8 0 317.68 337.21 17.21 o 6 8 0 68.82 60.83 8.32 o 7 8 0 76.71 72.67 9.56 o 8 8 0 49.42 64.40 10.40 o 1 9 0 2156.95 2050.75 47.52 o 2 9 0 1.47 12.18 5.28 o 3 9 0 2134.10 2256.05 52.53 o 4 9 0 101.52 92.98 9.14 o 5 9 0 2.46 11.88 12.20 o 6 9 0 268.47 232.43 18.09 o 7 9 0 602.78 573.62 25.83 o 8 9 0 0.04 -0.79 17.88 o 0 10 0 1022.40 1018.53 27.20 o 1 10 0 6049.22 6054.41 128.95 o 2 10 0 12.74 -1.53 10.37 o 3 10 0 1131.46 1150.00 31.41 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