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_7050874
_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            'C17 H9 N O4'
_chemical_formula_weight         291.25
_chemical_name_systematic
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? 
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_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   6.090(2)
_cell_length_b                   22.542(6)
_cell_length_c                   13.823(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1897.6(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4193
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.111
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             900
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.796
_refine_ls_goodness_of_fit_obs   1.231
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.796
_refine_ls_restrained_S_obs      1.231
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_obs          0.0419
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1117
_refine_ls_wR_factor_obs         0.0975
_reflns_number_observed          1434
_reflns_number_total             3830
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b202708a.txt
_cod_data_source_block           5
_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^)+(0.0594P)^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^)+(0.0594P)^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               7050874