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_7245381
_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 Ge2 Si8, C6 H6'
_chemical_formula_sum            'C58 H108 Ge2 Si8'
_chemical_formula_weight         1175.34
_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 T21:26:49-00:00'
_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                   18.2272(10)
_cell_length_b                   30.5096(16)
_cell_length_c                   12.6275(7)
_cell_measurement_reflns_used    2244
_cell_measurement_temperature    90
_cell_measurement_theta_max      23.515
_cell_measurement_theta_min      8.090
_cell_volume                     7022.2(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_data_reduction        RAPID-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 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Large IP-Weissenberg camera'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.31979
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            338437
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        11.062
_diffrn_reflns_theta_max         18.650
_diffrn_reflns_theta_min         1.350
_diffrn_source                   'SPring-8 BL02B1'
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Rapid-auto
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         24835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;    calc w2 = q/[\s^2^(Fo^2^) + (0.01 P)^2^ + 0.50 P]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24835
_reflns_number_total             29407
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            d2cp03068c2.cif
_cod_data_source_block           DGBZ-EDD
_cod_database_code               7245381