Azasilicon-bridged heterocyclic arylamines: syntheses, structures and photophysical properties
Yuan, Shifang; Wang, Lijing; Huang, Chuanbing; Niu, Chunxia; Xiang, Kai; Xu, Caihong; Solan, Gregory A.; Ma, Hongwei; Sun, Wen-Hua; New Journal of Chemistry 42 (2018) 3102–; doi:10.1039/C7NJ03876C

data_7056904
_publ_section_title
;
 Azasilicon-bridged heterocyclic arylamines: syntheses, structures and
 photophysical properties
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3102
_journal_paper_doi               10.1039/C7NJ03876C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C42 H50.5 N2 Si2'
_chemical_formula_weight         639.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-06 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.115(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.558(3)
_cell_length_b                   13.688(5)
_cell_length_c                   12.845(4)
_cell_measurement_reflns_used    1538
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.0955
_cell_measurement_theta_min      2.1765
_cell_volume                     1856.3(10)
_computing_cell_refinement       'Apex2(Bruker 2009)'
_computing_data_collection       'Apex2(Bruker 2009)'
_computing_data_reduction        'Apex2(Bruker 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.929
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.8283.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       block
_exptl_crystal_F_000             689
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.330
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_refine_diff_density_max         0.505
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3286
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      Infinity
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+0.8623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2031
_reflns_number_total             3286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03876c2.cif
_cod_data_source_block           CCDC1576209
_cod_depositor_comments
'Adding full bibliography for 7056899--7056909.cif.'
_cod_original_cell_volume        1856.4(10)
_cod_original_formula_sum        'C42 H50.50 N2 Si2'
_cod_database_code               7056904
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              64732