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_4518500
_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            'C81 H68 N4 O8'
_chemical_formula_weight         1225.39
_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
_cell_angle_alpha                86.0820(10)
_cell_angle_beta                 70.4080(10)
_cell_angle_gamma                80.1110(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8322(4)
_cell_length_b                   14.8314(5)
_cell_length_c                   17.2503(6)
_cell_measurement_reflns_used    5477
_cell_measurement_temperature    308.(2)
_cell_measurement_theta_max      22.9514
_cell_measurement_theta_min      2.3200
_cell_volume                     3284.27(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      308.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52587
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'Incoatec microfocus source 3.0'
_diffrn_source_type              microfocus
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.349
_refine_ls_extinction_coef       0.0134(15)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         13409
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+1.0928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.2197
_reflns_number_gt                6749
_reflns_number_total             13409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c00262_si_001.cif
_cod_data_source_block           20191231_spiro_DMSO
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518498--4518500.cif.
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_cod_database_code               4518500
_shelx_res_checksum              53596
_shelx_hkl_checksum              7071