A triclinic modification of 5,5'-dinitro-2,2'-dithiodipyridine
Brito, Iván; Mundaca, Aldo; Cárdenas, Alejandro; López-Rodríguez, Matías; Acta Crystallographica Section E 64 (2008) o102–o103; doi:10.1107/S1600536807062630

data_2216943
_publ_section_title
;
 A triclinic modification of 5,5'-dinitro-2,2'-dithiodipyridine
;
_journal_coeditor_code           BT2643
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o102
_journal_page_last               o103
_journal_paper_doi               10.1107/S1600536807062630
_journal_volume                  64
_journal_year                    2008
_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          420
_chemical_name_systematic
;
5,5'-dinitro-2,2'-dithiodipyridine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                82.353(4)
_cell_angle_beta                 82.095(5)
_cell_angle_gamma                72.460(9)
_cell_formula_units_Z            4
_cell_length_a                   7.7832(12)
_cell_length_b                   11.8515(11)
_cell_length_c                   14.513(2)
_cell_measurement_reflns_used    11236
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1.4
_cell_volume                     1258.4(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_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 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.0616
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11205
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0368P)^2^+1.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                4101
_reflns_number_total             4931
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2643.cif
_cod_data_source_block           I
_cod_database_code               2216943
_cod_database_fobs_code          2216943