Platinum(II) 1,5-COD Oxo Complexes
Hui Shan; Alan James; Paul R. Sharp; Inorganic Chemistry 37 (1998) 5727–5732; doi:10.1021/ic980818+

data_4327695
_publ_contact_author
;
 Paul R. Sharp
 Department of Chemistry
 University of Missouri
 Columbia, MO  65211
;
_publ_contact_author_email       SharpP@missouri.edu
_publ_contact_author_fax         573-882-2754
_publ_contact_author_phone       573-882-7715
_publ_section_title
;
 Platinum(II) 1,5-COD Oxo Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5727
_journal_page_last               5732
_journal_paper_doi               10.1021/ic980818+
_journal_volume                  37
_journal_year                    1998
_chemical_formula_structural
'[(1,5-COD)4Pt4(u3-O)2Cl2]+2 (CF3SO3)2 (CH2Cl2)2'
_chemical_formula_sum            'C18 H26 Cl3 F3 O4 Pt2 S'
_chemical_formula_weight         892.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.8878(4)
_cell_length_b                   11.8878(4)
_cell_length_c                   29.3193(15)
_cell_measurement_temperature    173(2)
_cell_volume                     3588.3(3)
_computing_cell_refinement
'Siemens SMART Software Reference Manual (1994)'
_computing_data_collection
'Siemens SMART Software Reference Manual (1994)'
_computing_data_reduction        'Siemens SAINT version 4'
_computing_molecular_graphics    'RES2INS (Len Barbour, 1996)'
_computing_publication_material  'Siemens SHELXTL, ORTEP III'
_computing_structure_refinement  'SHELXTL version 5 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL version 5 (Sheldrick, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22091
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    12.152
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.471
_exptl_crystal_description       prism
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.350
_refine_diff_density_min         -2.999
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_obs          0.0421
_refine_ls_shift/esd_max         0.255
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+15.9835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0980
_refine_ls_wR_factor_obs         0.0959
_reflns_number_observed          4862
_reflns_number_total             5327
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9808182B_2.cif
_cod_data_source_block           '[(1,5-COD)4Pt4(u3-O)2Cl2](CF3SO3)_2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+15.9835P] 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^)+(0.0459P)^2^+15.9835P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4327695