Reactivity of [M(C^P)(S2C-R)] (M = Pd, Pt; C^P = CH2-C6H4-P(o-tolyl)2-κC,P; R = NMe2, OEt) toward HgX2(X = Br, I). X-ray Crystal Structures of [Pt{CH2-C6H4P(o-tolyl)2-κC,P}(S2CNMe2)HgI(μ-I)]2 and [PdBr(S2COEt){μ-P(o-tolyl)2-C6H4-CH2-}HgBr].0.5HgBr2.C2H4Cl2
Larry R. Falvello; Juan Forniés; Antonio Martín; Rafael Navarro; Violeta Sicilia; Pablo Villarroya; Inorganic Chemistry 36 (1997) 6166–6171; doi:10.1021/ic970584e

data_4323753
_publ_section_title
;
 Reactivity of [M(C^P)(S2C-R)] (M = Pd, Pt; C^P =
 CH2-C6H4-P(o-tolyl)2-\kC,P; R = NMe2, OEt) toward HgX2(X = Br, I). X-ray
 Crystal Structures of [Pt{CH2-C6H4P(o-tolyl)2-\kC,P}(S2CNMe2)HgI(\m-I)]2
 and [PdBr(S2COEt){\m-P(o-tolyl)2-C6H4-CH2-}HgBr].0.5HgBr2.C2H4Cl2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6166
_journal_page_last               6171
_journal_paper_doi               10.1021/ic970584e
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C52 H58 Br6 Cl4 Hg3 O2 P2 Pd2 S4'
_chemical_formula_weight         2341.0
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.741(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.571(2)
_cell_length_b                   10.7425(10)
_cell_length_c                   19.6549(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3276.5(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5988
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    11.578
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_F_000             2180
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+5.6556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0964
_refine_ls_wR_factor_obs         0.0848
_reflns_number_observed          4418
_reflns_number_total             5747
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970584e.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+5.6556P] 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^)+(0.0414P)^2^+5.6556P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3276.5(5)
_cod_database_code               4323753