Effects of chalcogen atom variation in chalcogenadiazole fused indolo[2,3-a]carbazoles
Ghosh, Sirina; Kumar, Neha Rani; Zade, Sanjio S.; New Journal of Chemistry 42 (2018) 6889–; doi:10.1039/C7NJ04661H

data_7057197
_publ_section_title
;
 Effects of chalcogen atom variation in chalcogenadiazole fused
 indolo[2,3-a]carbazoles
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6889
_journal_paper_doi               10.1039/C7NJ04661H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C26 H26 N4 O'
_chemical_formula_sum            'C26 H26 N4 O'
_chemical_formula_weight         410.51
_chemical_name_systematic        'fused Ph-BOD-Ph'
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-29
_audit_creation_method
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Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
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_audit_update_record
;
2017-09-30 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.936(13)
_cell_angle_beta                 96.991(13)
_cell_angle_gamma                110.090(14)
_cell_formula_units_Z            2
_cell_length_a                   8.5102(12)
_cell_length_b                   11.3944(18)
_cell_length_c                   11.7116(19)
_cell_measurement_reflns_used    1767
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.9450
_cell_measurement_theta_min      2.5750
_cell_volume                     1038.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
  1 omega   35.00  122.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000  150.0000 87

  2 omega   63.00  107.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000   30.0000 44

  3 omega   82.00  118.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000  -60.0000 36

  4 omega  -28.00  104.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622   38.0000  -90.0000 132

  5 omega  -20.00   36.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -57.0000   90.0000 56

  6 omega  -48.00   48.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -38.0000  -60.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
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_diffrn_orient_matrix_UB_11      -0.0261577000
_diffrn_orient_matrix_UB_12      0.0263692000
_diffrn_orient_matrix_UB_13      0.0493435000
_diffrn_orient_matrix_UB_21      -0.0307851000
_diffrn_orient_matrix_UB_22      -0.0608117000
_diffrn_orient_matrix_UB_23      0.0154713000
_diffrn_orient_matrix_UB_31      0.0807059000
_diffrn_orient_matrix_UB_32      0.0130380000
_diffrn_orient_matrix_UB_33      0.0345398000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5775
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.785
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0960
_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^)+(0.1461P)^2^+0.9256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.2673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2855
_reflns_number_total             3591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04661h2.cif
_cod_data_source_block           oxygen
_cod_depositor_comments
'Adding full bibliography for 7057197--7057198.cif.'
_cod_database_code               7057197
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C26 H26 O1 N4'
_reflns_odcompleteness_completeness 99.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C24(H24A,H24B), C23(H23A,H23B), C21(H21A,
 H21B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C15(H15), C12(H12), C14(H14), C5(H5), C13(H13), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C)
;
_olex2_date_sample_data_collection 2015-06-02
_olex2_submission_special_instructions 'No special instructions were received'