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
_[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
_cod_database_fobs_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)
