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_4518498
_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            'C82 H68 Cl4 N4 O8'
_chemical_formula_weight         1379.20
_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                106.676(2)
_cell_angle_beta                 95.767(3)
_cell_angle_gamma                116.781(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1676(12)
_cell_length_b                   16.5831(13)
_cell_length_c                   17.0312(13)
_cell_measurement_reflns_used    2025
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      23.3350
_cell_measurement_theta_min      2.2813
_cell_volume                     3528.7(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_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      200.(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 III'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_unetI/netI     0.1351
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34150
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.28
_diffrn_source                   'Incoatec microfocus source 3.0'
_diffrn_source_type              microfocus
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.515
_refine_ls_extinction_coef       0.0040(8)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         12434
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0751
_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^)+(0.0965P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2504
_reflns_number_gt                5761
_reflns_number_total             12434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c00262_si_002.cif
_cod_data_source_block           spiroccl4
_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               4518498
_shelx_res_checksum              4686
_shelx_hkl_checksum              6465