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_7047190
_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         'C42 H80 Cr O3 Si7 Sn'
_chemical_formula_sum            'C42 H80 Cr O3 Si7 Sn'
_chemical_formula_weight         1000.38
_chemical_name_common            Bbt-stannabenzene_chromium_complex
_chemical_name_systematic        Bbt-stannabenzene_chromium_complex
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-07-05 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                86.335(3)
_cell_angle_beta                 87.984(3)
_cell_angle_gamma                70.515(3)
_cell_formula_units_Z            4
_cell_length_a                   13.1457(5)
_cell_length_b                   17.6295(6)
_cell_length_c                   23.9146(8)
_cell_measurement_reflns_used    5909
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.0790
_cell_measurement_theta_min      1.5360
_cell_volume                     5213.6(3)
_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-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1023
_diffrn_reflns_av_unetI/netI     0.1538
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44242
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.533
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90639
_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            orange
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         18779
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11237
_reflns_number_total             18779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02994f2.cif
_cod_data_source_block           Snbz_Cr
_cod_depositor_comments
'Adding full bibliography for 7047189--7047190.cif.'
_cod_database_code               7047190
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              13368