Correlation between the Intrinsic Photophysical Properties of the Spirobifluorene-Derived Monomer
Wang, Jie; Shi, Dong; ACS Omega 6 (2021) 5972–5980; doi:10.1021/acsomega.1c00262

data_4518499
_publ_section_title
;
 Correlation between the Intrinsic Photophysical Properties of the
 Spirobifluorene-Derived Monomer
;
_journal_issue                   8
_journal_name_full               'ACS Omega'
_journal_page_first              5972
_journal_page_last               5980
_journal_paper_doi               10.1021/acsomega.1c00262
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C168 H141 Cl N8 O16'
_chemical_formula_weight         2563.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                75.115(2)
_cell_angle_beta                 85.626(2)
_cell_angle_gamma                75.727(3)
_cell_formula_units_Z            1
_cell_length_a                   13.1368(10)
_cell_length_b                   16.1670(12)
_cell_length_c                   16.9132(12)
_cell_measurement_reflns_used    5810
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.32
_cell_volume                     3364.1(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49487
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_min         2.317
_exptl_absorpt_coefficient_mu    0.100
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       stick
_exptl_crystal_F_000             1350
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         18287
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0421P)^2^+3.9539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11242
_reflns_number_total             18287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c00262_si_004.cif
_cod_data_source_block           XRD_Pure_Spiro_0m
_cod_depositor_comments
'Adding full bibliography for 4518498--4518500.cif.'
_cod_database_code               4518499
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              66571
_shelx_hkl_checksum              2994