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_7056574
_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 S2 Se'
_chemical_formula_sum            'C22 H22 N4 S2 Se'
_chemical_formula_weight         485.54
_chemical_name_systematic        SbdSeS
_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'
_audit_update_record
;
2015-07-14 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.162(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0368(11)
_cell_length_b                   7.8856(3)
_cell_length_c                   24.6824(11)
_cell_measurement_temperature    293.15
_cell_volume                     4124.6(4)
_diffrn_ambient_temperature      293.15
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000000
_diffrn_measured_fraction_theta_max 1.000000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8021
_diffrn_reflns_theta_full        24.999171
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.5637
_exptl_crystal_description       needle
_exptl_crystal_F_000             1984.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.777934
_refine_diff_density_min         -0.478628
_refine_diff_density_rms         0.094758
_refine_ls_d_res_high            0.840891
_refine_ls_d_res_low             10.880239
_refine_ls_goodness_of_fit_ref   0.950288
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950288
_refine_ls_R_factor_all          0.035303
_refine_ls_R_factor_gt           0.031109
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.116105
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -28
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                3305
_reflns_number_total             3628
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7nj02394d2.cif
_cod_data_source_block           SSZ_SG_BDSe
_cod_database_code               7056574