Effect of Chalcogen Atom on the Properties of Naphthobischalcogenadiazole-Based π-Conjugated Polymers
Kawashima, Kazuaki; Osaka, Itaru; Takimiya, Kazuo; Chemistry of Materials 27 (2015) 6558–; doi:10.1021/acs.chemmater.5b03124

data_4003204
_publ_section_title
;
 Effect of Chalcogen Atom on the Properties of
 Naphthobischalcogenadiazole-Based \p-Conjugated Polymers
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6558
_journal_paper_doi               10.1021/acs.chemmater.5b03124
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         'C20 H12 N4 S2 Se2'
_chemical_formula_sum            'C20 H12 N4 S2 Se2'
_chemical_formula_weight         530.38
_chemical_name_common            NSz2T
_chemical_name_systematic
; 
NSz2T
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6026(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8022(2)
_cell_length_b                   4.60300(10)
_cell_length_c                   22.6036(4)
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      3.91
_cell_volume                     915.77(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8915
_diffrn_reflns_theta_full        68.16
_diffrn_reflns_theta_max         68.16
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    7.303
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_correction_T_min  0.0676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+2.2907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                1540
_reflns_number_total             1657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b03124_si_004.cif
_cod_data_source_block           NSz2T
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4003204