Reactions of a methylmercury zwitterionic thiolate complex [MeHg(Tab)]PF(6) with various donor ligands: relevance to methylmercury detoxification.
Zheng, Ai-Xia; Li, Hong-Xi; Hou, Kai-Peng; Shi, Jing; Wang, Hui-Fang; Ren, Zhi-Gang; Lang, Jian-Ping; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2699–2706; doi:10.1039/c2dt12219g

data_7018259
_publ_section_title
;
 Reactions of a methylmercury zwitterionic thiolate complex
 [MeHg(Tab)]PF(6) with various donor ligands: relevance to methylmercury
 detoxification.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2699
_journal_page_last               2706
_journal_paper_doi               10.1039/c2dt12219g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'6(C36 H52 Hg N4 S4), 12(F6 P), 4(C2 H3 N), 2(C H4 O) '
_chemical_formula_sum            'C226 H332 F72 Hg6 N28 O2 P12 S24'
_chemical_formula_weight         7185.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   27.196(5)
_cell_length_b                   12.152(2)
_cell_length_c                   23.754(5)
_cell_measurement_reflns_used    18473
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      2.9990
_cell_volume                     7746(3)
_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    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47515
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  0.5600
_exptl_absorpt_correction_T_min  0.1790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.737
_refine_diff_density_min         -2.537
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.178(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1731
_refine_ls_number_reflns         28302
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                23614
_reflns_number_total             28302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12219g.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7018259