Steric effects on the intramolecular charge transfer fluorescence of benzo[<i>b</i>]thiophene-1,1-dioxide bridged macrocages.
Nobuhara, Keita; Inagaki, Yusuke; Setaka, Wataru; Organic & biomolecular chemistry 19 (2021) 6328–6333; doi:10.1039/d1ob01050f

data_7158152
_publ_section_title
;
 Steric effects on the intramolecular charge transfer fluorescence of
 benzo[<i>b</i>]thiophene-1,1-dioxide bridged macrocages.
;
_journal_issue                   28
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6328
_journal_page_last               6333
_journal_paper_doi               10.1039/d1ob01050f
_journal_volume                  19
_journal_year                    2021
_chemical_compound_source        no
_chemical_formula_moiety         'C14 H22 O2 S Si2'
_chemical_formula_sum            'C14 H22 O2 S Si2'
_chemical_formula_weight         310.55
_chemical_melting_point          353.5(5)
_chemical_name_common            TMSBTO2
_chemical_name_systematic
'2,5-is(trimethylsilyl)benzo[b]thiophene dioxide'
_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'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2819rd
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-29 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.711(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.436(15)
_cell_length_b                   6.470(4)
_cell_length_c                   23.601(15)
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     3386(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'WinGX 2020'
_computing_publication_material  'WinGX 2020'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR2019, IUCr'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.280
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear; Rigaku'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1328
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0511P)^2^+6.8952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3482
_reflns_number_total             3888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob01050f2.cif
_cod_data_source_block           TMSBTO2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '353-354 K' was changed to
'353.5(5)' -- the average value was taken and precision was
estimated.

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7158152.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7158152
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              10675
_shelx_hkl_checksum              96668