5,5'-Dinitro-2,2'-dithiodipyridine
Brito, Iván; Mundaca, Aldo; Cárdenas, Alejandro; López-Rodríguez, Matías; Vargas, Danitza; Acta Crystallographica Section E 63 (2007) o3351–o3352; doi:10.1107/S1600536807031091

data_2214822
_publ_section_title
;
 5,5'-Dinitro-2,2'-dithiodipyridine
;
_journal_coeditor_code           OM2142
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3351
_journal_page_last               o3352
_journal_paper_doi               10.1107/S1600536807031091
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H6 N4 O4 S2'
_chemical_formula_moiety         'C10 H6 N4 O4 S2'
_chemical_formula_sum            'C10 H6 N4 O4 S2'
_chemical_formula_weight         310.31
_chemical_melting_point          .428E-305
_chemical_name_systematic
;
5,5'-Dinitro-2,2'-dithiodipyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.839(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2610(15)
_cell_length_b                   6.0440(13)
_cell_length_c                   18.8070(19)
_cell_measurement_reflns_used    2999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     597.3(2)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k  offsets'
_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  0.0671
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3529
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+1.3711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                1122
_reflns_number_total             1267
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2142.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214822
_cod_database_fobs_code          2214822