Bis(carbonyl)platinum(II) Derivatives: Molecular Structure of cis-Pt(CO)2(SO3F)2, Complete Vibrational Analysis of cis-Pt(CO)2Cl2, and Attempted Synthesis of cis-Pt(CO)2F2
Britta von Ahsen; Rudolf Wartchow; Helge Willner; Volker Jonas; Friedhelm Aubke; Inorganic Chemistry 39 (2000) 4424–4432; doi:10.1021/ic000280j

data_4321399
_publ_contact_author
;
    Concerning the supplementary material of the crystal structure :
    Rudolf Wartchow
    Institut f\"ur Anorganische Chemie
    Universit\"at Hannover
    Callinstr. 9
    30167 Hannover
;
_publ_contact_author_email       wartchow@mbox.aca.uni-hannover.de
_publ_contact_author_fax         '0511 762 3006'
_publ_contact_author_phone       '0511 762 2216'
_publ_section_title
;
 Bis(carbonyl)platinum(II) Derivatives: Molecular Structure of
 cis-Pt(CO)2(SO3F)2, Complete Vibrational Analysis of cis-Pt(CO)2Cl2, and
 Attempted Synthesis of cis-Pt(CO)2F2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4424
_journal_page_last               4432
_journal_paper_doi               10.1021/ic000280j
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthetic
_chemical_formula_structural     'Pt (CO)2 (SO3F)2'
_chemical_formula_sum            'C2 F2 O8 Pt S2'
_chemical_formula_weight         449.23
_chemical_melting_point          ?
_chemical_name_systematic
;    
   cis-bis(carbonyl)platinum(II) fluorosulfate  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 89.950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4190(10)
_cell_length_b                   14.751(2)
_cell_length_c                   8.6340(10)
_cell_measurement_reflns_used    3898
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.7
_cell_volume                     944.9(2)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'Stoe IPDS software and SHELXL-93'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material
;
 The first CIF was issued by SHELXL-93.
 The edited CIF is finally treated with the program CIF2SX 
 written by L. Farrugia, Univ. of Glasgow (1997) 
 and a refinement cycle is repeated to assure that 
 essential parameters are not changed 
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full '97.9 %'
_diffrn_measurement_device       'Stoe IPDS area detector diffractometer'
_diffrn_measurement_method       '84 exposures, \D \f 1.5 \%'
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5579
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.346
_exptl_absorpt_correction_T_max  0.3266
_exptl_absorpt_correction_T_min  0.0727
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.158
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'plate || (001)'
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.074
_refine_diff_density_max         2.095
_refine_diff_density_min         -3.600
_refine_diff_density_rms         0.321
_refine_ls_extinction_coef       0.0088(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.265
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1097
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                1540
_reflns_number_total             2236
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000280j.cif
_cod_data_source_block           wart_bah2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^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^)+(0.0500P)^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      'P 21/n'
_cod_database_code               4321399