#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206719.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_2206719_Fobs loop_ _publ_author_name 'Fu, Yun-Long' 'Xu, Zhi-Wei' 'Ren, Jia-Lin' 'Ng, Seik Weng' _publ_section_title ; Bis[N-methylpiperidinium(2+)] di-\m-chloro-bis[tetrachlorobismuthate(III)] dihydrate ; _journal_coeditor_code HK6031 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1719 _journal_page_last m1720 _journal_volume 61 _journal_year 2005 _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 92.925 _cell_angle_gamma 90.000 _cell_length_a 7.7443 _cell_length_b 18.5499 _cell_length_c 9.9726 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hk6031Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 320.34 _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 48382.45 47841.11 962.53 o 4 0 0 36776.91 38981.74 955.76 o 6 0 0 3987.62 4211.79 232.53 o 8 0 0 1074.54 1073.27 127.35 o 10 0 0 246.95 270.50 101.04 o 1 1 0 56447.42 54798.13 1318.15 o 2 1 0 1831.15 2028.52 44.73 o 3 1 0 32001.17 32646.38 564.88 o 4 1 0 8240.85 8837.67 149.13 o 5 1 0 6735.91 7221.74 294.91 o 6 1 0 122.83 138.17 32.20 o 7 1 0 2133.11 2070.08 71.35 o 8 1 0 2690.07 2852.02 109.79 o 9 1 0 142.43 192.90 62.08 o 10 1 0 1188.52 1267.83 151.68 o 0 2 0 14901.84 15823.96 548.84 o 1 2 0 2521.25 2770.67 53.84 o 2 2 0 17978.94 19715.34 343.13 o 3 2 0 900.63 882.89 44.64 o 4 2 0 11279.21 12008.47 219.86 o 5 2 0 10860.32 11039.81 324.14 o 6 2 0 145.63 163.26 33.86 o 7 2 0 7042.93 7212.95 193.13 o 8 2 0 1442.65 1537.00 107.55 o 9 2 0 3132.04 3388.36 256.22 o 10 2 0 30.42 120.97 90.17 o 1 3 0 362.33 406.99 17.63 o 2 3 0 11755.58 13021.79 206.12 o 3 3 0 1990.78 2070.02 44.33 o 4 3 0 12289.97 13307.66 216.47 o 5 3 0 29.01 45.06 23.64 o 6 3 0 8093.24 8382.29 210.68 o 7 3 0 580.26 561.63 51.27 o 8 3 0 4066.47 4167.54 138.03 o 9 3 0 65.34 108.79 50.44 o 0 4 0 51064.44 48571.99 1472.78 o 1 4 0 41.35 15.82 10.95 o 2 4 0 23655.44 25559.77 395.01 o 3 4 0 13545.70 14352.62 229.95 o 4 4 0 5875.64 6222.46 110.76 o 5 4 0 5109.46 5307.55 129.88 o 6 4 0 9473.02 10087.58 245.74 o 7 4 0 3572.42 3751.58 193.14 o 8 4 0 172.12 108.70 41.57 o 9 4 0 1164.89 1152.76 77.89 o 1 5 0 23138.52 25030.02 427.92 o 2 5 0 8122.69 9113.74 150.41 o 3 5 0 42846.32 45238.77 693.69 o 4 5 0 53.42 78.82 13.71 o 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