#------------------------------------------------------------------------------ #$Date: 2014-07-11 22:43:15 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120076 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/10/72/4107278.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_4107278 loop_ _publ_author_name 'Dayna L. Turner' 'Thomas P. Vaid' 'Peter W. Stephens' 'Kevin H. Stone' 'Antonio G. DiPasquale' 'Arnold L. Rheingold' _publ_contact_author_address ; Department of Chemistry and Center for Materials Innovation, Washington University, St. Louis, Missouri 63130 ; _publ_contact_author_email vaid@wustl.edu _publ_contact_author_name 'Thomas P. Vaid' _publ_section_title ; Semiconducting Lead-Sulfur-Organic Network Solids ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 14 _journal_page_last 15 _journal_volume 130 _journal_year 2008 _chemical_formula_moiety 'Pb3 C6 S6' _chemical_formula_structural Pb3(C6S6) _chemical_formula_sum 'C6 Pb3 S6' _chemical_formula_weight 886.08 _space_group_crystal_system trigonal _space_group_IT_number 191 _symmetry_space_group_name_Hall '-P 6 2' _symmetry_space_group_name_H-M 'P 6/m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 8.964447 _cell_length_b 8.964447 _cell_length_c 3.957573 _cell_volume 275.427 _computing_cell_refinement 'TOPAS Academic' _computing_data_collection EPICS _computing_structure_refinement 'TOPAS Academic' _computing_structure_solution 'TOPAS Academic' _diffrn_detector 'NaI scintillation counter' _diffrn_measurement_device_type 'Huber diffractometer' _diffrn_radiation_monochromator 'double Si(111)' _diffrn_radiation_wavelength 0.6983 _diffrn_source synchrotron _exptl_absorpt_correction_type none _pd_block_diffractogram_id Pb3(C6S6)-profile _pd_instr_location ; X16C, National Synchrotron Light Source, Brookhaven National Laboratory ; _pd_meas_2theta_range_inc 0.005 _pd_meas_2theta_range_max 40 _pd_meas_2theta_range_min 1 _pd_meas_number_of_points 7800 _pd_meas_scan_method step _pd_proc_2theta_range_inc 0.005 _pd_proc_2theta_range_max 40 _pd_proc_2theta_range_min 3 _pd_proc_ls_background_function ; Chebyshev polynomial with 5 coeffecients ; _pd_proc_ls_pref_orient_corr ; ; _pd_proc_ls_profile_function ; Simple_Axial_Model(8.23244) function with Rp=9999,Rs=300 in TOPAS-Academic ; _pd_proc_wavelength 0.6983 _pd_spec_mounting ; capillary ; _pd_spec_mount_mode transmission _pd_spec_shape cylinder _pd_spec_size_axial 8 _pd_spec_size_equat 0.7 _pd_spec_size_thick 0.7 _refine_ls_goodness_of_fit_all 1.523 _refine_ls_number_parameters 18 _refine_ls_weighting_details 1/(sigma*sigma) _refine_ls_weighting_scheme sigma _[local]_cod_data_source_file ja0770983-file004.cif _[local]_cod_data_source_block Pb3C6S6 _[local]_cod_chemical_formula_sum_orig 'Pb3 C6 S6' _cod_database_code 4107278 loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z' '-x, -y, -z' '-x, -y, z' '-x+y, -x, -z' '-x+y, -x, z' '-x+y, y, -z' '-x+y, y, z' '-y, -x, -z' '-y, -x, z' '-y, x-y, -z' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z' 'y, x, -z' 'y, x, z' 'x-y, -y, -z' 'x-y, -y, z' 'x-y, x, -z' 'x-y, x, z' 'x, y, -z' 'x, y, z' 'x, x-y, -z' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Pb1 Pb 3 0.5 0.5 0.5 1 1.453(50) C1a C 6 -0.08920(84) -0.1784(17) 0 1 1.453(50) S1a S 6 -0.20428(25) -0.40856(50) 0 1 1.453(50) _cod_database_fobs_code 4107278 _journal_paper_doi 10.1021/ja0770983