Determination of the Crystal Structure of Hexaphenyldisilane from Powder Diffraction Data and Its Thermodynamic Properties
Bernert, Thomas; Winkler, Björn; Krysiak, Yasar; Fink, Lothar; Berger, Matthias; Alig, Edith; Bayarjargal, Lkhamsuren; Milman, Victor; Ehm, Lars; Stephens, Peter W.; Auner, Norbert; Lerner, Hans-Wolfram; Crystal Growth & Design 14 (2014) 2937–; doi:10.1021/cg5002286

data_4510563
_publ_section_title
;
 Determination of the Crystal Structure of Hexaphenyldisilane from Powder
 Diffraction Data and Its Thermodynamic Properties
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2937
_journal_paper_doi               10.1021/cg5002286
_journal_volume                  14
_journal_year                    2014
_chemical_formula_iupac          'C36 H30 Si2'
_chemical_formula_moiety         'C36 H30 Si2'
_chemical_formula_structural     'C36 H30 Si2'
_chemical_formula_sum            'C36 H30 Si2'
_chemical_formula_weight         518.78
_chemical_name_common            Hexaphenyldisilane
_chemical_name_systematic
; 
Hexaphenyldisilane
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2013-10-11 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2889(8)
_cell_length_b                   16.9602(7)
_cell_length_c                   8.5506(4)
_cell_measurement_temperature    298
_cell_volume                     2942.3(2)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
'National Synchrotron Light Source at Brookhaven National Laboratory beamline X16C'
_diffrn_radiation_monochromator  'doublemonochromator, Si(111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000(3)
_exptl_absorpt_coefficient_mu    0.136
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             1096
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        2
_pd_meas_number_of_points        6001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        32
_pd_proc_2theta_range_min        6
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
modified Thompson-Cox-Hastings pseudo-Voigt #(Young,1993)
;
_pd_proc_ls_prof_R_factor        4.595
_pd_proc_ls_prof_wR_expected     2.679
_pd_proc_ls_prof_wR_factor       5.981
_pd_spec_mounting
;
Specimen was sealed in a 1 mm diameter Kapton capillary 
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              1
_pd_spec_size_thick              0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.233
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    1
_refine_ls_number_parameters     246
_refine_ls_number_restraints     199
_refine_ls_R_I_factor            1.505
_refine_ls_weighting_details     w=1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg5002286_si_001.cif
_cod_data_source_block           Si2Ph6
_cod_depositor_comments
;
 Removing the '_space_group' data item since it was not found in the core CIF
 dictionary and the same information was already provided in the official
 space group data items. No information was lost by removing this data item.

 Antanas Vaitkus,
 2017-03-06

 Adding full bibliography for 4510563.cif.
;
_cod_original_cell_volume        2942.3(3)
_cod_database_code               4510563