Enhancing the versatility and functionality of fast photochromic bridged imidazole dimers by flipping imidazole rings.
Shima, Kentaro; Mutoh, Katsuya; Kobayashi, Yoichi; Abe, Jiro; Journal of the American Chemical Society 136 (2014) 3796–3799; doi:10.1021/ja501028v

data_4121453
_publ_section_title
;
 Enhancing the versatility and functionality of fast photochromic bridged
 imidazole dimers by flipping imidazole rings.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3796
_journal_page_last               3799
_journal_paper_doi               10.1021/ja501028v
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C46 H34 N4'
_chemical_formula_weight         642.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                97.7821(9)
_cell_angle_beta                 96.6675(9)
_cell_angle_gamma                101.5835(8)
_cell_formula_units_Z            2
_cell_length_a                   10.5501(7)
_cell_length_b                   10.8464(8)
_cell_length_c                   14.8158(10)
_cell_measurement_temperature    90(2)
_cell_volume                     1627.5(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0105
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9123
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.112
_diffrn_reflns_theta_min         1.403
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXL-2013 (Sheldrick, 2013)'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0389P)^2^+0.8525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6081
_reflns_number_total             6912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja501028v_si_003.cif
_cod_data_source_block           p_1
_cod_database_code               4121453
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2013-3
_shelx_res_checksum              77675
_shelx_hkl_checksum              7877