Dinaphtho[2',3':5,6][1,4]dithiino[2,3-b:2,3-e]pyridine, its 16-butyl derivative and dinaphtho[2',3':5,6][1,4]dioxo[2,3-b:2,3-e]pyridine: novel heterocycles as electron donor compounds
Carlos Troya; Albert Vidal; Enric Brillas; Jordi Rius; Xavier Torrelles; Carlos Alemán; Jordi Casanovas; Luis Juliá; New J. Chem. 26 (2002) 1308–1313; doi:10.1039/b202708a

data_7050873
_publ_section_title
;
 Dinaphtho[2',3':5,6][1,4]dithiino[2,3-b:2,3-e]pyridine, its 16-butyl
 derivative and dinaphtho[2',3':5,6][1,4]dioxo[2,3-b:2,3-e]pyridine:
 novel heterocycles as electron donor compounds
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              1308
_journal_page_last               1313
_journal_paper_doi               10.1039/b202708a
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C29 H21 N S4'
_chemical_formula_weight         511.71
_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                72.49(2)
_cell_angle_beta                 78.36(2)
_cell_angle_gamma                82.90(2)
_cell_formula_units_Z            2
_cell_length_a                   8.813(2)
_cell_length_b                   10.2290(10)
_cell_length_c                   14.309(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1202.1(4)
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4416
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.415
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             532
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.185
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.185
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_obs          0.0783
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1736P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2536
_refine_ls_wR_factor_obs         0.2258
_reflns_number_observed          2729
_reflns_number_total             4232
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b202708a.txt
_cod_data_source_block           4b
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1736P)^2^+0.0000P] 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^)+(0.1736P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7050873