Reactivity of [M(C∧P)(S2CNMe2)] [M = Pt, Pd; C∧P = CH2−C6H4−P(o-tolyl)2-κC,P] toward Mercury(II) Carboxylates. X-ray Molecular Structures of [Pt(C∧P)(S2CNMe2)(O2CCF3)Hg(O2CCF3)] and [Pd(S2CNMe2){μ-P(o-tolyl)2−C6H4−CH2−}(μ-O2CCH3)Hg(O2CCH3)]
Forniés, Juan; Martín, Antonio; Sicilia, Violeta; Villarroya, Pablo; Organometallics 19 (2000) 1107–; doi:10.1021/om990856g

data_4077689
_publ_section_title
;
 Reactivity of [M(C&#x2227;P)(S2CNMe2)] [M = Pt, Pd; C&#x2227;P =
 CH2&#x2212;C6H4&#x2212;P(o-tolyl)2-\kC,P] toward Mercury(II)
 Carboxylates. X-ray Molecular Structures of
 [Pt(C&#x2227;P)(S2CNMe2)(O2CCF3)Hg(O2CCF3)] and
 [Pd(S2CNMe2){\m-P(o-tolyl)2&#x2212;C6H4&#x2212;CH2&#x2212;}(\m-O2CCH3)Hg(O2CCH3)]
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1107
_journal_paper_doi               10.1021/om990856g
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C30 H31 F6 Hg N O4.5 P Pt S2'
_chemical_formula_weight         1082.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                111.53(3)
_cell_angle_beta                 102.65(3)
_cell_angle_gamma                101.93(3)
_cell_formula_units_Z            4
_cell_length_a                   14.191(3)
_cell_length_b                   14.937(3)
_cell_length_c                   19.488(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3556.9(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13065
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    8.470
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.199
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         12467
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.365
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_obs          0.0427
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+5.5165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1189
_refine_ls_wR_factor_obs         0.0838
_reflns_number_observed          9177
_reflns_number_total             12475
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990856g.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+5.5165P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+5.5165P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H62 F12 Hg2 N2 O9 P2 Pt2 S4'
_cod_original_formula_weight         2164.66
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3556.9(13)
_cod_database_code               4077689