Solution-state photophysics of N-carbazolyl benzoate esters: dual emission and order of states in twisted push-pull chromophores.
Lifshits, Liubov M.; Budkina, Darya S.; Singh, Varun; Matveev, Sergey M.; Tarnovsky, Alexander N.; Klosterman, Jeremy K.; Physical chemistry chemical physics : PCCP 18 (2016) 27671–27683; doi:10.1039/c6cp04619c

data_7226487
_publ_section_title
;
 Solution-state photophysics of N-carbazolyl benzoate esters: dual
 emission and order of states in twisted push-pull chromophores.
;
_journal_issue                   39
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              27671
_journal_page_last               27683
_journal_paper_doi               10.1039/c6cp04619c
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C22 H17 N O4'
_chemical_formula_sum            'C22 H17 N O4'
_chemical_formula_weight         359.36
_chemical_name_common            CDME
_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_block_doi                 10.5517/cc14mz6y
_audit_update_record
;
2015-04-24 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.247(3)
_cell_angle_beta                 83.564(3)
_cell_angle_gamma                88.301(4)
_cell_formula_units_Z            4
_cell_length_a                   7.3977(5)
_cell_length_b                   11.6656(7)
_cell_length_c                   20.3981(13)
_cell_measurement_reflns_used    9585
_cell_measurement_temperature    130.(2)
_cell_measurement_theta_max      74.4907
_cell_measurement_theta_min      2.2429
_cell_volume                     1699.07(19)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
'Bruker Instrument Service v4.2.0 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 v2014.3-0 (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'XT v2013/6 (Sheldrick, 2013)'
_diffrn_ambient_temperature      130.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6574
_diffrn_reflns_theta_full        74.50
_diffrn_reflns_theta_max         74.50
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS HB'
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2012). TWINABS v2012/1. Bruker AXS Inc. Madison, WI 53719,
US.
;
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0465P)^2^+0.7032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                5471
_reflns_number_total             6574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp04619c2.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 7226487--7226488.cif.

 Adding full bibliography for 7226487--7226488.cif.
;
_cod_database_code               7226487
_shelx_res_checksum              77260