Synthesis, Photophysical Properties and DFT analysis of Highly substituted Pyrido Carbazole-based “push pull” chromophores
Murali, Karunanidhi; Sparkes, Hazel Anne; Pandiyan, B.Vijaya; Prasad, Rajendra; New J. Chem. 41 (2017) 8242–8252; doi:10.1039/C7NJ00643H

data_7056386
_publ_section_title
;
 Synthesis, Photophysical Properties and DFT analysis of Highly
 substituted Pyrido Carbazole-based &#x201C;push pull&#x201D; chromophores
;
_journal_issue                   16
_journal_name_full               'New J. Chem.'
_journal_page_first              8242
_journal_page_last               8252
_journal_paper_doi               10.1039/C7NJ00643H
_journal_volume                  41
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C23 H17 N3 O'
_chemical_formula_sum            'C23 H17 N3 O'
_chemical_formula_weight         351.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-10 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.893(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4283(10)
_cell_length_b                   15.7465(11)
_cell_length_c                   16.5327(11)
_cell_measurement_reflns_used    2495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.27
_cell_measurement_theta_min      2.30
_cell_volume                     3491.4(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28602
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.233
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0684 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.9190.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         13203
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0384P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.853
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                8541
_reflns_number_total             13203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00643h2.cif
_cod_data_source_block           5d
_cod_database_code               7056386
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C54(H54A,H54B), C55(H55A,H55B), C31(H31A,H31B),
 C32(H32A,H32B), C75(H75A,H75B), C76(H76A,H76B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), N7(H7), C58(H58), C59(H59), C60(H60), C61(H61), C63(H63),
 C64(H64), C65(H65), C66(H66), C67(H67), N4(H4), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), N10(H10), C81(H81),
  C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C69(H69A,H69B,H69C), C46(H46A,H46B,H46C), C92(H92A,H92B,
 H92C)
;
_shelx_res_checksum              51032
_olex2_submission_special_instructions 'No special instructions were received'