Visible light intensity dependent negative photochromism of a binaphthyl-bridged phenoxyl-imidazolyl radical complex.
Yonekawa, Izumi; Mutoh, Katsuya; Abe, Jiro; Chemical communications (Cambridge, England)  (2019) –; doi:10.1039/c8cc09591d

data_7122800
_publ_section_title
;
 Visible light intensity dependent negative photochromism of a
 binaphthyl-bridged phenoxyl-imidazolyl radical complex.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/c8cc09591d
_journal_year                    2019
_chemical_formula_moiety         'C94 H86 N4 O2, 3.75(C6 H14)'
_chemical_formula_sum            'C116.5 H138.5 N4 O2'
_chemical_formula_weight         1626.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-01-04 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.803(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5774(13)
_cell_length_b                   19.6323(13)
_cell_length_c                   29.878(3)
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    103
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.34
_cell_volume                     9920.7(14)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker SMART APEXII'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      103
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58478
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3526
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         17505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0839
_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          0.2525
_refine_ls_wR_factor_ref         0.2867
_reflns_number_gt                12088
_reflns_number_total             17505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09591d3.cif
_cod_data_source_block           181226_yone
_cod_original_cell_volume        9920.7(13)
_cod_original_formula_sum        'C116.50 H138.50 N4 O2'
_cod_database_code               7122800
_shelx_res_checksum              8434