#------------------------------------------------------------------------------ #$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/11/66/7116665.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7116665 loop_ _publ_author_name 'U. Pachmayr' 'D. Johrendt' _publ_section_title ; [(Li0.8Fe0.2)OH]FeS and the ferromagnetic superconductors [(Li0.8Fe0.2)OH]Fe(S1-xSex) (0 < x ? 1) ; _journal_name_full Chem.Commun. _journal_page_first 4689 _journal_paper_doi 10.1039/C5cc00038F _journal_volume 51 _journal_year 2015 _chemical_formula_sum 'Fe1.172 H Li0.828 O S' _chemical_formula_weight 120.3 _chemical_properties_physical 'Air-sensitive, Heat-sensitive' _space_group_IT_number 129 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 129 _symmetry_space_group_name_Hall 'P 4ab 2ab -1ab' _symmetry_space_group_name_H-M 'P 4/n m m :1' _audit_creation_method ; 'manual edited cif-file of Jana2006 Version : 03/05/2011' ; _audit_update_record ; 2015-01-07 deposited with the CCDC. 2015-02-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 3.7038(2) _cell_length_b 3.7038(2) _cell_length_c 8.8852(11) _cell_measurement_temperature 293 _cell_volume 121.888(18) _computing_molecular_graphics 'DIAMOND 3.1b (Brandenburg, 2006)' _computing_structure_refinement ; 'Jana2006 Version : 03/05/2011 (Petricek, Dusek, Palatinus, 2006)' ; _computing_structure_solution ; 'Jana2006 Version : 03/05/2011 (Petricek, Dusek, Palatinus, 2006)' ; _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device ; 'three-cycle diffractometer with CCD detector' ; _diffrn_measurement_device_type 'Bruker Quest' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0522 _diffrn_reflns_av_sigmaI/netI 0.0248 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1694 _diffrn_reflns_theta_full 30.38 _diffrn_reflns_theta_max 30.38 _diffrn_reflns_theta_min 4.59 _exptl_absorpt_coefficient_mu 7.642 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5288 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; 'SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction' ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 3.2758 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 116 _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.005 _refine_diff_density_max 0.80 _refine_diff_density_min -0.50 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 1.31 _refine_ls_goodness_of_fit_ref 1.21 _refine_ls_hydrogen_treatment refall _refine_ls_number_constraints 3 _refine_ls_number_parameters 15 _refine_ls_number_reflns 143 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0336 _refine_ls_R_factor_gt 0.0209 _refine_ls_shift/su_max 0.0424 _refine_ls_shift/su_mean 0.0094 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0419 _refine_ls_wR_factor_ref 0.0444 _reflns_number_gt 112 _reflns_number_total 143 _reflns_threshold_expression I>3\s(I) _cod_data_source_file c5cc00038f2.cif _cod_data_source_block (Li0.828(5)Fe0.172(5)OH)FeS _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius ; _cod_original_sg_symbol_Hall '-P 4a;-2a' _cod_original_sg_symbol_H-M 'P 4/n m m' _cod_original_formula_sum 'Fe1.172 H1 Li0.828 O1 S1' _cod_database_code 7116665 #BEGIN Tags that were not found in dictionaries: _publ_section_titel '[(Li0.8Fe0.2)OH]FeS and the ferromagnetic superconductors [(Li0.8Fe0.2)OH]Fe(S1-xSex) (0