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_7062261
_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         'C69 H120 Si2'
_chemical_formula_sum            'C69 H120 Si2'
_chemical_formula_weight         1005.82
_chemical_melting_point          478.5(5)
_chemical_name_common            fluorene_MolGyro
_chemical_name_systematic        C18Flu_cage
_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-2013
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                60.565(11)
_cell_angle_beta                 80.343(15)
_cell_angle_gamma                75.890(15)
_cell_formula_units_Z            2
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_cell_length_b                   18.4301(10)
_cell_length_c                   18.5637(16)
_cell_measurement_reflns_used    3775
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      3.1
_cell_volume                     3358.4(7)
_computing_cell_refinement       'Rigaku CrystalClear'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Rigaku CrystalClear'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-97 (IUCR)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'RIGAKU XtaLAB PRO'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1803
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_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51256
_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.020
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear(RIGAKU)
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1124
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran/ethanol'
_exptl_crystal_size_max          0.150
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.2064
_refine_ls_R_factor_gt           0.1248
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3516
_refine_ls_wR_factor_ref         0.3847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4248
_reflns_number_total             11729
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05873a3.cif
_cod_data_source_block           C18Flucageg
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '478-479' was changed to
'478.5(5)' -- 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_cell_volume        3358.3(8)
_cod_database_code               7062261
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
_shelx_res_checksum              36091