Methyl- and methoxy-substituted di[1,4]benzodithiio[2,3-b:2,3-e]pyridines as new electron donor compounds: synthesis, molecular structure, electrochemical properties, and EPR studies
Bueno, B.; Esteve, B.; Irurre, J.; Brillas, E.; Torrelles, X.; Rius, J.; Alvarez-Larena, A.; Piniella, J. F.; Alemán, C.; Juliá, L.; Journal of the Chemical Society, Perkin Transactions 2  (1999) 1503–; doi:10.1039/a900148d

data_7213009
_publ_section_title
;
 Methyl- and methoxy-substituted di[1,4]benzodithiio[2,3-b:2,3-e]pyridines
 as new electron donor compounds: synthesis, molecular structure,
 electrochemical properties, and EPR studies
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1503
_journal_paper_doi               10.1039/a900148d
_journal_year                    1999
_chemical_formula_sum            'C21 H17 N O4 S4'
_chemical_formula_weight         475.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                70.542(8)
_cell_angle_beta                 88.603(8)
_cell_angle_gamma                85.520(8)
_cell_formula_units_Z            1
_cell_length_a                   4.8810(10)
_cell_length_b                   9.7640(10)
_cell_length_c                   11.5820(10)
_cell_measurement_temperature    293(2)
_cell_volume                     518.86(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3457
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.488
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             246
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.239
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.239
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_obs          0.0444
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.2887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1155
_refine_ls_wR_factor_obs         0.1077
_reflns_number_observed          2079
_reflns_number_total             3121
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900148dsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.2887P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.2887P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7213009