Generation of stannabenzenes and their monomer-dimer equilibration.
Mizuhata, Yoshiyuki; Fujimori, Shiori; Noda, Naoya; Kanesato, Shuhei; Tokitoh, Norihiro; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14436–14444; doi:10.1039/c8dt02994f

data_7047189
_publ_section_title
;
 Generation of stannabenzenes and their monomer-dimer equilibration.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14436
_journal_page_last               14444
_journal_paper_doi               10.1039/c8dt02994f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C72 H144 Si12 Sn2, C6 H6'
_chemical_formula_sum            'C78 H150 Si12 Sn2'
_chemical_formula_weight         1662.43
_chemical_name_common            Bbt-stannabenzene_dimer
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-09 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.186(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3256(3)
_cell_length_b                   20.6165(5)
_cell_length_c                   34.6290(8)
_cell_measurement_reflns_used    21456
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.5780
_cell_measurement_theta_min      2.1360
_cell_volume                     9511.5(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
;
_computing_data_collection       CrystalClear
_computing_data_reduction
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
;
_computing_molecular_graphics    'Yadokari-XG (Wakita Nemoto et al., 2011)'
_computing_publication_material
;
Yadokari-XG (Wakita,Nemoto et al., 2011)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            42017
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.513
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3544
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00082(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.430
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8478
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.430
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+71.3795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8101
_reflns_number_total             8478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02994f2.cif
_cod_data_source_block           Snbz_dimer
_cod_depositor_comments
'Adding full bibliography for 7047189--7047190.cif.'
_cod_database_code               7047189
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              47796