#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:57:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180870 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/02/2100298.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_2100298_Fobs loop_ _publ_author_name 'Hao, Xiang' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; Three modulation patterns in four related [M(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures ; _journal_coeditor_code BM5026 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 675 _journal_page_last 688 _journal_volume 61 _journal_year 2005 _space_group_IT_number 76 _symmetry_space_group_name_Hall 'P 4w' _symmetry_space_group_name_H-M 'P 41' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.4250 _cell_length_b 11.4250 _cell_length_c 27.2480 _exptl_crystal_F_000 1832.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bm5026k02155sup8.hkl _cod_data_source_block k02155 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k02155 in P4(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 338.15 _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+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' 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 2 -31 53.91 187.26 175.56 o 2 2 -31 380.18 -29.26 210.70 o -2 3 -31 29.38 -245.01 321.86 o -1 3 -31 310.31 355.63 139.98 o 1 3 -31 336.91 563.73 380.43 o 2 3 -31 28.84 4.18 143.24 o -1 2 -30 36.40 -11.70 122.89 o 0 2 -30 321.71 239.96 269.22 o 1 2 -30 33.65 -4.15 111.05 o 2 2 -30 148.13 290.66 135.32 o -2 3 -30 67.07 212.93 164.51 o -1 3 -30 36.42 157.47 109.67 o 0 3 -30 34.71 75.80 111.28 o 1 3 -30 31.92 110.85 143.24 o 2 3 -30 82.92 122.70 128.08 o 3 3 -30 36.85 -92.37 145.05 o -3 4 -30 71.85 75.65 145.76 o -2 4 -30 280.70 242.00 124.70 o -1 4 -30 41.86 -15.01 130.33 o 0 4 -30 1062.54 822.98 196.71 o 1 4 -30 36.79 49.74 132.41 o 2 4 -30 275.18 184.28 298.48 o 3 4 -30 56.28 189.95 169.78 o -1 5 -30 32.36 305.33 124.73 o 0 5 -30 146.72 103.72 172.64 o 1 5 -30 34.66 -61.17 143.56 o 1 1 -29 1043.79 1364.13 275.17 o -1 2 -29 89.10 108.58 95.80 o 0 2 -29 310.17 312.98 104.16 o 1 2 -29 98.31 254.88 115.64 o 2 2 -29 818.88 825.41 151.90 o -2 3 -29 36.06 120.73 140.18 o -1 3 -29 1441.51 1457.96 378.15 o 0 3 -29 100.61 44.37 111.19 o 1 3 -29 1556.36 1535.97 163.21 o 2 3 -29 40.37 171.49 120.76 o 3 3 -29 348.50 436.62 165.57 o -3 4 -29 7.80 41.16 128.46 o -2 4 -29 596.23 702.98 120.67 o -1 4 -29 37.72 -47.99 140.97 o 0 4 -29 13.21 -62.83 109.13 o 1 4 -29 37.06 -8.78 131.67 o 2 4 -29 586.58 793.64 157.12 o 3 4 -29 7.28 -24.10 149.39 o 4 4 -29 933.59 922.37 143.30 o -3 5 -29 183.61 73.67 119.47 o -2 5 -29 97.42 -11.62 212.44 o -1 5 -29 1.54 -65.13 96.57 o 0 5 -29 17.92 -29.26 175.56 o 1 5 -29 10.52 -14.49 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o