Effect of heteroatom (S/Se) juggling in donor-acceptor-donor (D-A-D) fused systems: synthesis and electrochemical polymerization
Ghosh, Sirina; Das, Sarasija; Kumar, Neha Rani; Agrawal, Abhijeet R.; Zade, Sanjio S.; New J. Chem. 41 (2017) 11568–11575; doi:10.1039/C7NJ02394D

data_7056573
_publ_section_title
;
 Effect of heteroatom (S/Se) juggling in donor-acceptor-donor (D-A-D)
 fused systems: synthesis and electrochemical polymerization
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              11568
_journal_page_last               11575
_journal_paper_doi               10.1039/C7NJ02394D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C22 H22 N4 S Se2'
_chemical_formula_sum            'C22 H22 N4 S Se2'
_chemical_formula_weight         532.42
_chemical_name_systematic        SebdtSe
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-11
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-07-14 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.284(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.2226(12)
_cell_length_b                   7.8812(3)
_cell_length_c                   25.4161(13)
_cell_measurement_reflns_used    4324
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.8080
_cell_measurement_theta_min      2.7570
_cell_volume                     4189.9(5)
_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
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_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 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_details
;
  1 omega   17.00   98.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       27.3512   38.0000  -90.0000 81

  2 omega   75.00  119.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       27.3512  178.0000  -30.0000 44

  3 omega   77.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       27.3512  178.0000   60.0000 39

  4 omega  -36.00   69.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       27.3512  -38.0000   90.0000 105
;
_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      0.0195643000
_diffrn_orient_matrix_UB_12      -0.0128054000
_diffrn_orient_matrix_UB_13      -0.0130504000
_diffrn_orient_matrix_UB_21      0.0269901000
_diffrn_orient_matrix_UB_22      -0.0110672000
_diffrn_orient_matrix_UB_23      0.0295173000
_diffrn_orient_matrix_UB_31      -0.0062134000
_diffrn_orient_matrix_UB_32      -0.0883713000
_diffrn_orient_matrix_UB_33      -0.0018253000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8297
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63590
_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_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128.0
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+5.3396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                4083
_reflns_number_total             4540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj02394d2.cif
_cod_data_source_block           sebdt_rep
_cod_original_cell_volume        4189.9(3)
_cod_database_code               7056573
_chemical_oxdiff_formula         C22N4H22S1Se2
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32