A rare positively charged nicotinic acid disulfide: 2,2'-dithiodinicotinic acid hydrochloride monohydrate
Chemey, Alexander T.; McGuire, Chad M.; Albrecht-Schmitt, Thomas E.; Acta Crystallographica Section E 74 (2018) 820–824; doi:10.1107/S2056989018006916

data_2242499
_publ_section_title
;
 A rare positively charged nicotinic acid disulfide:
 2,2'-dithiodinicotinic acid hydrochloride monohydrate
;
_journal_coeditor_code           YK2114
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              820
_journal_page_last               824
_journal_paper_doi               10.1107/S2056989018006916
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C12 H9 N2 O4 S2 +, Cl -, H2 O'
_chemical_formula_moiety         'C12 H9 N2 O4 S2 +, Cl -, H2 O'
_chemical_formula_sum            'C12 H11 Cl N2 O5 S2'
_chemical_formula_weight         362.80
_chemical_name_common
;
2,2'-Dithiodinicotinic acid hydrochloride monohydrate
;
_chemical_name_systematic
;
3-Carboxy-2-[2-(3-carboxypyridin-2-yl)disulfan-1-yl)]pyridin-1-ium chloride
monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                86.727(3)
_cell_angle_beta                 73.088(3)
_cell_angle_gamma                73.538(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9906(12)
_cell_length_b                   9.7081(14)
_cell_length_c                   10.2704(15)
_cell_measurement_reflns_used    2974
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.873
_cell_measurement_theta_min      2.775
_cell_volume                     730.73(19)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>SHELXP2014</i> (Sheldrick, 2015) and
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '0.5\% wide /w exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11750
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.873
_diffrn_reflns_theta_min         2.775
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       'truncated column'
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.4761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                2974
_reflns_number_total             3483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2114sup1.cif
_cod_data_source_block           I
_cod_database_code               2242499
_cod_database_fobs_code          2242499
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              70531
_shelx_res_checksum              38366
_shelxl_version_number           2.014