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_4320756
_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            'C28 H23 N O8 S4'
_chemical_formula_weight         629.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.006(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3619(9)
_cell_length_b                   12.0443(10)
_cell_length_c                   21.126(3)
_cell_measurement_temperature    203(2)
_cell_volume                     2883.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5841
_diffrn_reflns_theta_full        22.53
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.8627
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         3773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+2.5310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                2917
_reflns_number_total             3773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010519b_4.cif
_cod_data_source_block           Complex4(NH4_Adduct)
_cod_database_code               4320756