Characterization of resonance structures in aromatic rings of benzene and its heavier-element analogues
Sugahara, Tomohiro; Hashizume, Daisuke; Tokitoh, Norihiro; Matsui, Hiroshi; Kishi, Ryohei; Nakano, Masayoshi; Sasamori, Takahiro; Physical Chemistry Chemical Physics  (2022) –; doi:10.1039/D2CP03068C

data_7245380
_publ_section_title
;
 Characterization of resonance structures in aromatic rings of benzene and
 its heavier-element analogues
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D2CP03068C
_journal_year                    2022
_chemical_formula_moiety         'C52 H102 Si10, C6 H6'
_chemical_formula_sum            'C58 H108 Si10'
_chemical_formula_weight         1086.34
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '02-May-22 T21:46:39-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2022-05-03 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1857(3)
_cell_length_b                   30.4174(5)
_cell_length_c                   12.6976(2)
_cell_measurement_reflns_used    302093
_cell_measurement_temperature    90
_cell_measurement_theta_max      44.440
_cell_measurement_theta_min      0.950
_cell_volume                     7023.8(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'XD2016, Volkov et al, (2016)'
_computing_publication_material  'XD2016, Volkov et al, (2016)'
_computing_structure_refinement  'XD2016, Volkov et al, (2016)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Large cylindrical IP camera'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.30241
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            162824
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        10.454
_diffrn_reflns_theta_max         17.602
_diffrn_reflns_theta_min         0.953
_diffrn_source                   'SPring-8 BL02B1 beamline'
_exptl_absorpt_coefficient_mu    0.035
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 PROCESS-AUTO (1998).
 Automatic Data Acquisition and Processing Package
 for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         23210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[\s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23210
_reflns_number_total             29319
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            d2cp03068c2.cif
_cod_data_source_block           DSBZ-EDD
_cod_database_code               7245380