Snapshotting the Excited-State Planarization of Chemically Locked N,N'-Disubstituted Dihydrodibenzo[a,c]phenazines.
Chen, Wei; Chen, Chi-Lin; Zhang, Zhiyun; Chen, Yi-An; Chao, Wei-Chih; Su, Jianhua; Tian, He; Chou, Pi-Tai; Journal of the American Chemical Society 139 (2017) 1636–1644; doi:10.1021/jacs.6b11789

data_4125738
_publ_section_title
;
 Snapshotting the Excited-State Planarization of Chemically Locked
 N,N'-Disubstituted Dihydrodibenzo[a,c]phenazines.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1636
_journal_page_last               1644
_journal_paper_doi               10.1021/jacs.6b11789
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C49 H42 Cl2 N2 O6'
_chemical_formula_weight         825.74
_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-2014/7
_cell_angle_alpha                88.7303(9)
_cell_angle_beta                 77.5830(9)
_cell_angle_gamma                74.5428(9)
_cell_formula_units_Z            2
_cell_length_a                   9.1275(2)
_cell_length_b                   12.7976(3)
_cell_length_c                   18.3106(4)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.00
_cell_measurement_theta_min      3.59
_cell_volume                     2011.87(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12581
_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         69.994
_diffrn_reflns_theta_min         2.472
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.156
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0860
_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^)+(0.1708P)^2^+2.5081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2570
_refine_ls_wR_factor_ref         0.2691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6511
_reflns_number_total             7603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11789_si_004.cif
_cod_data_source_block           ic17652
_cod_database_code               4125738
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.791
_shelx_res_checksum              45949
_shelx_hkl_checksum              20883