Synthesis, Structure, and Reactivity of Two-Coordinate Mercury Alkyl Compounds with Sulfur Ligands: Relevance to Mercury Detoxification
Jonathan G. Melnick; Kevin Yurkerwich; Gerard Parkin; Inorganic Chemistry 48 (2009) 6763–6772; doi:10.1021/ic900721g

data_4302739
_publ_section_title
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Synthesis, Structure, and Reactivity of Two-Coordinate Mercury Alkyl
Compounds with Sulfur Ligands: Relevance to Mercury Detoxification
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6763
_journal_page_last               6772
_journal_paper_doi               10.1021/ic900721g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C29.5 H49.5 B2 F8 Hg N8 S4'
_chemical_formula_weight         1018.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.814(2)
_cell_angle_beta                 111.056(2)
_cell_angle_gamma                113.285(2)
_cell_formula_units_Z            4
_cell_length_a                   14.6474(17)
_cell_length_b                   17.583(2)
_cell_length_c                   19.839(2)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      24.766
_cell_measurement_theta_min      2.167
_cell_volume                     4172.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0605
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68377
_diffrn_reflns_theta_full        30.70
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  0.6930
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         25691
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                16914
_reflns_number_total             25691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900721g_si_001_5.cif
_cod_data_source_block           same
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4172.6(8)
_cod_original_formula_sum        'C29.50 H49.50 B2 F8 Hg N8 S4'
_cod_database_code               4302739