Synthesis and characterisation of new binuclear complexes containing a relatively strong Pt to Hg donor bond. Molecular structure of complex [Pt(C^P)(μ-O2CCH3)2Hg(O2CCH3)]
Irene Ara; Juan Forniés; Violeta Sicilia; Pablo Villarroya; Dalton Trans.  (2003) 4238–4242; doi:10.1039/b307375k

data_7013386
_publ_section_title
;
 Synthesis and characterisation of new binuclear complexes containing a
 relatively strong Pt to Hg donor bond. Molecular structure of complex
 [Pt(C^P)(\m-O2CCH3)2Hg(O2CCH3)]
;
_journal_issue                   22
_journal_name_full               'Dalton Trans.'
_journal_page_first              4238
_journal_page_last               4242
_journal_paper_doi               10.1039/b307375k
_journal_year                    2003
_chemical_formula_sum            'C27 H29 Hg O6 P Pt'
_chemical_formula_weight         876.15
_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                 93.50(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.579(1)
_cell_length_b                   12.105(1)
_cell_length_c                   14.832(1)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12.0
_cell_volume                     2791.9(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device
'Siemens P4 four-cicle automated diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6760
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        'no decay observed'
_exptl_absorpt_coefficient_mu    10.593
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.902
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_obs          0.0432
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1071
_refine_ls_wR_factor_obs         0.0957
_reflns_number_observed          3681
_reflns_number_total             4880
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b307375k.txt
_cod_data_source_block           ia47
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.0000P] 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^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013386