Semiconducting Lead-Sulfur-Organic Network Solids
Dayna L. Turner; Thomas P. Vaid; Peter W. Stephens; Kevin H. Stone; Antonio G. DiPasquale; Arnold L. Rheingold; Journal of the American Chemical Society 130 (2008) 14–15; doi:10.1021/ja0770983

data_4107278
_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_paper_doi               10.1021/ja0770983
_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
_cod_data_source_file            ja0770983-file004.cif
_cod_data_source_block           Pb3C6S6
_cod_original_formula_sum        'Pb3 C6 S6'
_cod_database_code               4107278
_cod_database_fobs_code          4107278