Mercury(II) Complexes Containing the [Hg(L)2]2‒, [Hg(L)(HL)]−, and [Hg(HL)2] Units [H2L = 3-(2-Chlorophenyl)-2-sulfanylpropenoic Acid]. Structural and Spectroscopic Effects of the Different Degrees of Ligand Protonation
Casas, José S.; Collazo, Ricardo; Couce, María D.; García-Vega, Manuel; Sánchez, Agustín; Sordo, José; Vázquez-López, Ezequiel M.; Crystal Growth & Design 11 (2011) 5370–; doi:10.1021/cg200963g

data_4501250
_publ_section_title
;
 Mercury(II) Complexes Containing the [Hg(L)2]2--, [Hg(L)(HL)]&#x2212;,
 and [Hg(HL)2] Units [H2L = 3-(2-Chlorophenyl)-2-sulfanylpropenoic Acid].
 Structural and Spectroscopic Effects of the Different Degrees of Ligand
 Protonation
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5370
_journal_paper_doi               10.1021/cg200963g
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C18 H16 Cl2 Hg O8 S2'
_chemical_formula_weight         695.92
_chemical_name_systematic
;
 ?
;
_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                 90.3260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.00680(10)
_cell_length_b                   13.5443(4)
_cell_length_c                   24.6328(7)
_cell_measurement_reflns_used    7675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4555
_cell_measurement_theta_min      2.901
_cell_volume                     1336.78(6)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28662
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    6.149
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5657
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.436
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+10.2174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                2058
_reflns_number_total             2713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200963g_si_002.cif
_cod_data_source_block           3.4H2O
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4501250