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_7057198
_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 S, C0.5 H Cl'
_chemical_formula_sum            'C26.5 H27 Cl N4 S'
_chemical_formula_weight         469.03
_chemical_name_systematic        'fused Ph-BTD-Ph'
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2017-09-30 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.450(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.8253(6)
_cell_length_b                   14.6218(5)
_cell_length_c                   16.0280(5)
_cell_measurement_reflns_used    4294
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.7990
_cell_measurement_theta_min      2.3980
_cell_volume                     4602.1(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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -54.00   50.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -77.0000   30.0000 104

  2 omega   11.00  100.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622   57.0000  150.0000 89

  3 omega  -33.00   58.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -57.0000  -90.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0162992000
_diffrn_orient_matrix_UB_12      -0.0432343000
_diffrn_orient_matrix_UB_13      0.0045694000
_diffrn_orient_matrix_UB_21      -0.0178921000
_diffrn_orient_matrix_UB_22      -0.0095843000
_diffrn_orient_matrix_UB_23      -0.0451884000
_diffrn_orient_matrix_UB_31      0.0268000000
_diffrn_orient_matrix_UB_32      0.0198105000
_diffrn_orient_matrix_UB_33      -0.0118717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9335
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.74
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+9.6215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                4004
_reflns_number_total             4691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj04661h2.cif
_cod_data_source_block           phbutyl
_cod_depositor_comments
'Adding full bibliography for 7057197--7057198.cif.'
_cod_original_formula_sum        'C26.50 H27 Cl N4 S'
_cod_database_code               7057198
_chemical_oxdiff_formula         'C26 N4 H26 S'
_reflns_odcompleteness_completeness 99.92
_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. Others
 Fixed Sof: H27b(0.5) H27a(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C1(H1a,H1b), C6(H6a,H6b), C2(H2a,H2b), C3(H3a,H3b), C7(H7a,H7b),
 C27(H27b,H27a)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C22(H22), C11(H11), C9(H9), C19(H19), C10(H10), C20(H20)
3.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C8(H8a,H8b,H8c)
;
_olex2_date_sample_data_collection 2015-05-05
_olex2_submission_special_instructions 'No special instructions were received'