Synthesis and fluorescence properties of 9,9-dimethylfluorene-diyl bridged molecular gyrotops: effects of slight fluorophore motion on fluorescence efficiency in the solid state
Yoshizawa, Reina; Inagaki, Yusuke; Momma, Hiroyuki; Kwon, Eunsang; Ohara, Kazuaki; Yamaguchi, Kentaro; Setaka, Wataru; New Journal of Chemistry 47 (2023) 5946–5952; doi:10.1039/D2NJ05873A

data_7062264
_publ_section_title
;
 Synthesis and fluorescence properties of 9,9-dimethylfluorene-diyl
 bridged molecular gyrotops: effects of slight fluorophore motion on
 fluorescence efficiency in the solid state
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5946
_journal_page_last               5952
_journal_paper_doi               10.1039/D2NJ05873A
_journal_volume                  47
_journal_year                    2023
_chemical_compound_source        no
_chemical_formula_moiety         'C81 H144 Si2, 2(C2 H6 O)'
_chemical_formula_sum            'C85 H156 O2 Si2'
_chemical_formula_weight         1266.27
_chemical_melting_point          334.0(10)
_chemical_name_common            C22Flu
_chemical_name_systematic        C22Flu_2EtOH
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.3180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.1454(8)
_cell_length_b                   24.9090(6)
_cell_length_c                   22.8091(5)
_cell_measurement_reflns_used    3276
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      41.07
_cell_measurement_theta_min      3.55
_cell_volume                     16915.0(7)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2020)'
_computing_publication_material  'WinGX (Farrugia, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Sir-2019 (IUCr, 2019)'
_diffrn_ambient_temperature      180(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 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70491
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.998
_diffrn_reflns_theta_min         2.313
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_description       prism
_exptl_crystal_F_000             5680
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran/ethanol'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.434
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         15353
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.443
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.1390
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3924
_refine_ls_wR_factor_ref         0.4429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8318
_reflns_number_total             15353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05873a3.cif
_cod_data_source_block           C22Flucage_2EtOH
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '333-335' was changed to
'334.0(10)' -- the average value was taken and precision was
estimated.

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/RSC/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 7062261--7062264.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062264
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              85872