Reactions of 2-Mercaptobenzoic Acid with Divalent Alkaline Earth Metal Ions: Synthesis, Spectral Studies, and Single-Crystal X-ray Structures of Calcium, Strontium, and Barium Complexes of 2,2'-Dithiobis(benzoic acid),
Ramaswamy Murugavel; Kanhayalal Baheti; Ganapathi Anantharaman; Inorganic Chemistry 40 (2001) 6870–6878; doi:10.1021/ic010519b

data_4320753
_publ_section_title
;
 Reactions of 2-Mercaptobenzoic Acid with Divalent Alkaline Earth Metal
 Ions: Synthesis, Spectral Studies, and Single-Crystal X-ray Structures of
 Calcium, Strontium, and Barium Complexes of 2,2'-Dithiobis(benzoic acid),
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6870
_journal_page_last               6878
_journal_paper_doi               10.1021/ic010519b
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C15.5 H12 Ca N0 O6 S2'
_chemical_formula_weight         398.45
_chemical_name_systematic
;
?
;
_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                 114.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.549(11)
_cell_length_b                   7.538(2)
_cell_length_c                   21.597(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.76
_cell_measurement_theta_min      7.43
_cell_volume                     3345(2)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CIFTAB (sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0070
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3115
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.654
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0495P)^2^+3.8647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                2422
_reflns_number_total             2927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010519b_1.cif
_cod_data_source_block           Complex1(Ca_compound)
_cod_original_formula_sum        'C15.50 H12 Ca N0 O6 S2'
_cod_database_code               4320753