Spirobi[dibenzo[b,e][1,4]azasiline]: a novel platform for host materials in highly efficient organic light-emitting diodes
Liu, Xiang-Yang; Tang, Xun; Zhao, Yue; Zhao, Danli; Fan, Jian; Liao, Liang-Sheng; Journal of Materials Chemistry C 6 (2018) 1023–; doi:10.1039/C7TC05031C

data_7237011
_publ_section_title
;
 Spirobi[dibenzo[b,e][1,4]azasiline]: a novel platform for host materials
 in highly efficient organic light-emitting diodes
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1023
_journal_paper_doi               10.1039/C7TC05031C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C40 H30 N2 O4 Si'
_chemical_formula_weight         630.75
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-10-25 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.237(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.8378(5)
_cell_length_b                   18.1918(8)
_cell_length_c                   32.1777(15)
_cell_measurement_reflns_used    8535
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.21
_cell_volume                     6261.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            52121
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    0.122
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         14367
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0863
_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^)+(0.0493P)^2^+11.4834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8638
_reflns_number_total             14367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc05031c2.cif
_cod_data_source_block           20170913HJ_SiO2_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237011
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              20863
_shelx_hkl_checksum              75749