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_7056905
_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            'C32 H32 N2'
_chemical_formula_weight         444.59
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                66.232(2)
_cell_angle_beta                 83.013(2)
_cell_angle_gamma                83.378(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2057(10)
_cell_length_b                   11.4873(11)
_cell_length_c                   12.1715(11)
_cell_measurement_reflns_used    2241
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.61
_cell_volume                     1292.8(2)
_computing_cell_refinement       'ApexII (Bruker 2009)'
_computing_data_collection       'ApexII (Bruker 2009)'
_computing_data_reduction        'ApexII (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    'ApexII (Bruker 2009)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker ApexII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7223
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.834
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0920 before and 0.0258 after correction.
The Ratio of minimum to maximum transmission is 0.4414.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.987
_exptl_transmission_factor_min   0.980
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.025
_refine_ls_extinction_coef       0.022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.1992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3274
_reflns_number_total             4556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03876c2.cif
_cod_data_source_block           CCDC1576212
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'difference fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7056899--7056909.cif.
;
_cod_database_code               7056905
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              79761