Hydrogen-bonded layers in the 1:2 cocrystal of 2,2'-dithiodibenzoic acid with isonicotinohydrazide
Meng, Xiang-Gao; Xiao, Yi-Long; Zhang, Hang; Zhou, Chun-Shan; Acta Crystallographica Section C 64 (2008) o261–o263; doi:10.1107/S0108270108008925

data_2016616
_publ_section_title
;
 Hydrogen-bonded layers in the 1:2 cocrystal of 2,2'-dithiodibenzoic
 acid with isonicotinohydrazide
;
_journal_coeditor_code           SK3220
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o261
_journal_page_last               o263
_journal_paper_doi               10.1107/S0108270108008925
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H10 O4 S2, 2C6 H7 N3 O'
_chemical_formula_moiety         'C14 H10 O4 S2, 2(C6 H7 N3 O)'
_chemical_formula_sum            'C26 H24 N6 O6 S2'
_chemical_formula_weight         580.63
_chemical_name_systematic
;
2,2'-dithiodibenzoic acid--isonicotinohydrazide (1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                83.4440(10)
_cell_angle_beta                 88.0540(10)
_cell_angle_gamma                84.3450(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8821(8)
_cell_length_b                   11.0170(9)
_cell_length_c                   12.2592(10)
_cell_measurement_reflns_used    2241
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      2.37
_cell_volume                     1319.14(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12845
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.8864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0620P)^2^+0.1314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                3619
_reflns_number_total             5145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3220.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016616
_cod_database_fobs_code          2016616