#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:01:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180905 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/46/2104659.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_2104659_Fobs loop_ _publ_author_name 'Johnstone, Russell D. L.' 'Lennie, Alistair R.' 'Parsons, Simon' 'Pidcock, Elna' 'Warren, John E.' _publ_contact_author_email r.d.l.johnstone@sms.ed.ac.uk _publ_contact_author_name 'Russell D. L. Johnstone ' _publ_section_title ; Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 731 _journal_page_last 748 _journal_volume 65 _journal_year 2009 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _audit_creation_date 09-02-19 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 92.591(7) _cell_angle_gamma 90 _cell_length_a 6.3782(3) _cell_length_b 7.4754(3) _cell_length_c 11.4450(13) _oxford_structure_analysis_title 'sphn02 in P2(1)' _cod_data_source_file ws5073SPMI1.0GPasup22.hkl _cod_data_source_block SPMI1.0GPa loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 6 0 0 70807.51 71493.63 868.49 o 7 0 0 390.82 837.23 265.66 < 2 1 0 18483.52 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4 3714.07 3701.05 245.22 o 1 10 4 1096.34 1257.65 163.48 o 2 10 4 2684.15 2895.20 235.00 o 5 0 5 15867.83 15665.30 255.44 o 5 1 5 28649.96 28514.61 490.44 o 6 1 5 1435.56 1062.34 326.96 o 7 1 5 5863.84 5717.37 194.13 o 4 2 5 11423.20 11325.13 480.22 o 5 2 5 4346.54 4554.61 235.00 o 6 2 5 14866.51 16454.26 868.49 o 7 2 5 1757.42 1632.44 245.22 o 8 2 5 784.20 881.80 245.22 o 4 3 5 4901.35 5205.02 378.05 o 6 3 5 574.23 747.26 132.83 o 7 3 5 2159.99 2398.74 408.70 o 8 3 5 383.57 146.41 214.57 < 3 4 5 300.50 151.19 94.00 o 4 4 5 5763.71 5924.68 153.26 o 5 4 5 6469.74 6812.21 337.18 o 7 4 5 -104.32 100.82 255.44 < 2 5 5 1681.81 1580.40 275.87 o 3 5 5 15275.21 15701.54 398.48 o 4 5 5 -9.95 26.38 204.35 < 5 5 5 2099.70 2100.30 286.09 o 6 5 5 442.62 238.95 102.18 o 7 5 5 10524.06 9678.04 398.48 o 1 6 5 654.94 839.67 275.87 o 2 6 5 15244.56 15980.91 786.75 o 3 6 5 1994.46 1909.27 194.13 o 4 6 5 3356.46 3191.23 275.87 o 5 6 5 1242.45 992.79 112.39 o 6 6 5 5473.53 5445.84 194.13 o -1 7 5 1441.69 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