#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180909 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105072.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_2105072_Fobs loop_ _publ_author_name 'Ma\/luszy\'nska, Hanna' 'Czarnecki, Piotr' 'Czarnecka, Anna' 'Pajak, Zdzis\/law' _publ_section_title ; Structures and phase transitions in a new ferroelectric -- pyridinium chlorochromate -- studied by X-ray diffraction, DSC and dielectric methods ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 128 _journal_page_last 136 _journal_volume 68 _journal_year 2012 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.481 _cell_angle_gamma 90.000 _cell_length_a 7.3539 _cell_length_b 8.4985 _cell_length_c 12.9706 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.7522 _cod_data_source_file eb5013120_enansup5.hkl _cod_data_source_block 120_enan #BEGIN Tags that were not found in dictionaries: _shelx_title ' PYCLCRO3_120_3 in Cc H's from DF refined' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.17 _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' 'x+1/2, y+1/2, 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 1 1 -17 6.87 21.05 8.13 o 0 0 -16 552.16 522.12 42.10 o 2 0 -16 775.98 841.25 38.06 o -1 1 -16 198.22 256.76 69.11 o 1 1 -16 715.78 690.35 28.40 o 3 1 -16 224.66 274.15 23.33 o 0 2 -16 400.48 467.61 86.06 o 2 2 -16 787.41 895.66 83.58 o 1 3 -16 293.50 309.48 28.86 o 3 3 -16 368.60 387.83 36.88 o -1 1 -15 16.71 21.48 10.58 o 1 1 -15 7.73 20.22 6.06 o 3 1 -15 7.74 7.27 5.99 o -2 2 -15 13.31 18.92 11.06 o 0 2 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836.28 36.62 o -5 3 -10 350.77 364.52 24.09 o -3 3 -10 2996.64 2929.30 133.46 o -1 3 -10 361.71 391.41 15.63 o 1 3 -10 1673.70 1720.15 37.69 o 3 3 -10 2151.64 2320.68 34.28 o 5 3 -10 375.54 374.34 23.65 o 7 3 -10 544.47 632.63 33.86 o -6 4 -10 77.14 87.46 13.97 o -4 4 -10 1602.34 1627.29 88.01 o -2 4 -10 1169.16 1121.97 38.63 o 0 4 -10 417.40 406.97 16.61 o 2 4 -10 2392.54 2408.28 40.25 o 4 4 -10 961.99 973.46 38.84 o 6 4 -10 619.19 602.13 25.73 o -5 5 -10 103.29 123.88 17.87 o -3 5 -10 1020.36 1016.89 39.85 o -1 5 -10 108.33 114.27 12.90 o 1 5 -10 1775.32 1790.83 31.13 o 3 5 -10 779.51 786.39 24.79 o 5 5 -10 55.99 58.26 8.35 o 7 5 -10 370.04 327.25 39.43 o -4 6 -10 1011.70 1030.89 34.27 o -2 6 -10 1466.23 1454.21 38.68 o 0 6 -10 851.53 811.40 25.71 o 2 6 -10 1355.01 1379.72 33.10 o 4 6 -10 184.27 198.98 16.90 o -3 7 -10 593.26 629.24 27.36 o -1 7 -10 82.45 81.81 9.86 o 1 7 -10 1006.11 965.16 39.97 o 3 7 -10 326.76 328.14 17.32 o 5 7 -10 48.15 36.70 13.27 o 0 8 -10 186.87 162.81 16.67 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