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_7056899
_publ_section_title
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 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            'C38 H44 N2'
_chemical_formula_weight         528.75
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1px5lc
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                86.414(6)
_cell_angle_beta                 70.448(5)
_cell_angle_gamma                69.436(4)
_cell_formula_units_Z            1
_cell_length_a                   8.181(2)
_cell_length_b                   9.014(2)
_cell_length_c                   11.892(4)
_cell_measurement_reflns_used    4360
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.041
_cell_measurement_theta_min      1.821
_cell_volume                     772.2(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker ApexII CCD'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4360
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         1.821
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.986
_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    1.137
_exptl_crystal_description       block
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.994
_exptl_transmission_factor_min   0.986
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.032(6)
_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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.0310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1760
_reflns_number_total             2738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03876c2.cif
_cod_data_source_block           1576213
_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               7056899
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              21619