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_4125737
_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            'C42.5 H33 Cl N2 O2'
_chemical_formula_weight         639.16
_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_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.1710(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.3784(6)
_cell_length_b                   9.7018(2)
_cell_length_c                   20.6093(3)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      2.73
_cell_volume                     6464.1(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0172
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.208
_diffrn_reflns_theta_min         2.734
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5913
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0823P)^2^+10.8518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5212
_reflns_number_total             5913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11789_si_002.cif
_cod_data_source_block           ic17736
_cod_original_formula_sum        'C42.50 H33 Cl N2 O2'
_cod_database_code               4125737
_shelx_estimated_absorpt_t_max   0.876
_shelx_estimated_absorpt_t_min   0.821
_shelx_res_checksum              29659
_shelx_hkl_checksum              52230
_shelx_shelxl_version_number     2014/7