Polarized fluorescence of a crystal having uniaxially oriented molecules by a carbazole-diyl-bridged macrocage
Hashimoto, Hikaru; Inagaki, Yusuke; Momma, Hiroyuki; Kwon, Eunsang; Yamaguchi, Kentaro; Setaka, Wataru; CrystEngComm 21 (2019) 3910–; doi:10.1039/C9CE00706G

data_1551207
_publ_section_title
;
 Polarized fluorescence of a crystal having uniaxially oriented molecules
 by a carbazole-diyl-bridged macrocage
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3910
_journal_paper_doi               10.1039/C9CE00706G
_journal_volume                  21
_journal_year                    2019
_chemical_compound_source        no
_chemical_formula_moiety         'C67 H117 N Si2'
_chemical_formula_sum            'C67 H117 N Si2'
_chemical_formula_weight         992.79
_chemical_melting_point          493
_chemical_name_common            C18NMeCarbacage
_chemical_name_systematic        C18NMeCarbaCage
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1z8myt
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-02-24 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.214(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.673(6)
_cell_length_b                   12.090(2)
_cell_length_c                   17.728(3)
_cell_measurement_reflns_used    2359
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.30
_cell_volume                     6486.2(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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-2011
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16192
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.369
_diffrn_reflns_theta_min         1.346
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_description       prism
_exptl_crystal_F_000             2216
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/MeOH'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6658
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.329
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.003
_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          0.3444
_refine_ls_wR_factor_ref         0.3993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3377
_reflns_number_total             6658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00706g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1551207--1551208.cif.'
_cod_original_cell_volume        6486.4(19)
_cod_database_code               1551207
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2013-4
_shelx_res_checksum              89293