Binding of a Coordinatively Unsaturated Mercury(II) Thiolate Compound by Carboxylate Anions
Xiao-Yan Tang; Ai-Xia Zheng; Hai Shang; Rong-Xin Yuan; Hong-Xi Li; Zhi-Gang Ren; Jian-Ping Lang; Inorganic Chemistry 50 (2011) 503–516; doi:10.1021/ic101587h

data_4324218
_publ_contact_author_address
;         
School of Chemistry and Chemical Engineering, 
Suzhou University, Suzhou 215123, Jiangsu, 
P. R. China
;
_publ_contact_author_email       jplang@suda.edu.cn
_publ_contact_author_fax         86-512-65880089
_publ_contact_author_name        'Jian-Ping Lang'
_publ_contact_author_phone       86-512-65882865
_publ_section_title
;
 Binding of a Coordinatively Unsaturated Mercury(II) Thiolate Compound by
 Carboxylate Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              503
_journal_page_last               516
_journal_paper_doi               10.1021/ic101587h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '2(C25 H31 Hg N2 O2 S2), 2(F6 P), H2 O'
_chemical_formula_sum            'C50 H64 F12 Hg2 N4 O5 P2 S4'
_chemical_formula_weight         1620.45
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.676(5)
_cell_length_b                   9.0739(18)
_cell_length_c                   28.876(6)
_cell_measurement_reflns_used    18113
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0863
_cell_volume                     6204(2)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56687
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.211
_exptl_absorpt_correction_T_max  0.3531
_exptl_absorpt_correction_T_min  0.1716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       Block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.775
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0379P)^2^+44.8511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                5113
_reflns_number_total             5667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101587h_si_002_4.cif
_cod_data_source_block           4
_cod_database_code               4324218