#------------------------------------------------------------------------------ #$Date: 2015-09-06 02:21:40 +0300 (Sun, 06 Sep 2015) $ #$Revision: 154656 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/12/42/4124261.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_4124261 loop_ _publ_author_name 'Lai, Xiaofang' 'Zhang, Hui' 'Wang, Yingqi' 'Wang, Xin' 'Zhang, Xian' 'Lin, Jianhua' 'Huang, Fuqiang' _publ_section_title ; Observation of Superconductivity in Tetragonal FeS. ; _journal_issue 32 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 10148 _journal_page_last 10151 _journal_paper_doi 10.1021/jacs.5b06687 _journal_volume 137 _journal_year 2015 _chemical_formula_moiety 'Fe S' _chemical_formula_sum 'Fe S' _chemical_formula_weight 87.91 _chemical_name_systematic ' ?' _space_group_IT_number 129 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4a 2a' _symmetry_space_group_name_H-M 'P 4/n m m :2' _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_formula_units_Z 2 _cell_length_a 3.6802(5) _cell_length_b 3.6802(5) _cell_length_c 5.0307(7) _cell_measurement_temperature 298 _cell_volume 68.135(16) _computing_structure_refinement FULLPROF _diffrn_ambient_temperature 298 _diffrn_measurement_device_type 'Bruker D8 Focus' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _exptl_crystal_colour black _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.020000 _pd_meas_2theta_range_max 79.98000 _pd_meas_2theta_range_min 5.00000 _pd_meas_number_of_points 3750 _pd_proc_2theta_range_inc 0.020000 _pd_proc_2theta_range_max 80.0079 _pd_proc_2theta_range_min 5.0279 _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_prof_R_factor 1.2696 _pd_proc_ls_prof_wR_expected 1.3939 _pd_proc_ls_prof_wR_factor 1.6212 _pd_proc_wavelength 1.540530 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.16 _refine_ls_number_parameters 70 _refine_ls_number_reflns 47 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 1.2598 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _cod_data_source_file ja5b06687_si_001.cif _cod_data_source_block global _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius Adding full bibliography for 4124261.cif. ; _cod_cif_authors_sg_H-M 'P 4/N M M' _cod_original_cell_volume 68.134(15) _cod_database_code 4124261 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y+1/2,x,z -x+1/2,-y+1/2,z y,-x+1/2,z -x+1/2,y,z y,x,z x,-y+1/2,z -y+1/2,-x+1/2,z -x,-y,-z y+1/2,-x,-z x+1/2,y+1/2,-z -y,x+1/2,-z x+1/2,-y,-z -y,-x,-z -x,y+1/2,-z y+1/2,x+1/2,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol Fe1 0.75000 0.25000 0.00000 0.01267 1.00000 Uiso Fe S1 0.25000 0.25000 0.2523(18) 0.01267 1.00000 Uiso S loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690 -1.17900 3.20400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690 0.31900 0.55700 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag s1 fe1 s1 108.8(4) n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag fe1 s1 2.235(5) n