2-[(2-Carboxyphenyl)disulfanyl]benzoic acid–4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide (1/2)
Moreno-Fuquen, Rodolfo; Ellena, Javier; De Simone, Carlos A.; Ribeiro, Leandro; De Almeida Santos, Regina Helena; Acta Crystallographica Section E 66 (2010) o1442–; doi:10.1107/S1600536810018775

data_2226161
_publ_section_title
;
 2-[(2-Carboxyphenyl)disulfanyl]benzoic acid--4,4'-bipyridyl
 <i>N</i>,<i>N</i>'-dioxide (1/2)
;
_journal_coeditor_code           HG2676
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1442
_journal_paper_doi               10.1107/S1600536810018775
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C14 H10 O4 S2, C10 H8 N2 O2'
_chemical_formula_moiety         '2(C14 H10 O4 S2), C10 H8 N2 O2'
_chemical_formula_sum            'C38 H28 N2 O10 S4'
_chemical_formula_weight         800.90
_chemical_name_systematic
;
2-[(2-Carboxyphenyl)disulfanyl]benzoic acid--4,4'-bipyridyl
<i>N</i>,<i>N</i>'-dioxide (1/2)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.412(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.314(2)
_cell_length_b                   10.5621(8)
_cell_length_c                   16.005(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      19.14
_cell_measurement_theta_min      10.25
_cell_volume                     3473.5(18)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1993)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku AFC-7S diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.006
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3066
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0.87
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.473
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1415P)^2^+4.1121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.189
_refine_ls_wR_factor_ref         0.192
_reflns_number_gt                2658
_reflns_number_total             2781
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2676.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_moiety     'C14 H10 O4 S2, 0.5(C10 H8 N2 O2)'
_cod_original_formula_iupac      'C14 H10 O4 S2, 0.5C10 H8 N2 O2'
_cod_original_formula_sum        'C19 H14 N O5 S2'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     400.45
_cod_database_code               2226161
_cod_database_fobs_code          2226161