Reaction of triangulo-clusters [Pt3(μ-CO)3(PR3)3] with hexafluorobutyne. The X-ray crystal structures of [Pt2(CO)2(PR3)2(μ-η2:η2-CF3CCCF3)](PR3= PPh3 or PCy3) and [Pt2(CO)2(PBzPh2)(μ-η1:η1-CF3CCCF3)2]
Renzo Ros; Augusto Tassan; Raymond Roulet; Gàbor Laurenczy; Virginie Duprez; Kurt Schenk; J. Chem. Soc., Dalton Trans.  (2002) 3565–3570; doi:10.1039/b203075f

data_7011700
_publ_section_title
;
 Reaction of triangulo-clusters [Pt3(\m-CO)3(PR3)3] with
 hexafluorobutyne. The X-ray crystal structures of
 [Pt2(CO)2(PR3)2(\m-\h2:\h2-CF3CCCF3)](PR3= PPh3 or PCy3) and
 [Pt2(CO)2(PBzPh2)(\m-\h1:\h1-CF3CCCF3)2]
;
_journal_issue                   18
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3565
_journal_page_last               3570
_journal_paper_doi               10.1039/b203075f
_journal_year                    2002
_chemical_formula_sum            'C42 H66 F6 O2 P2 Pt2'
_chemical_formula_weight         1169.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 108.4810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8390(11)
_cell_length_b                   15.3101(10)
_cell_length_c                   18.6194(12)
_cell_measurement_temperature    293(2)
_cell_volume                     4552.7(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17087
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    6.266
_exptl_absorpt_correction_T_max  0.5294
_exptl_absorpt_correction_T_min  0.3574
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             2296
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00021(2)
_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   1.856
_refine_ls_goodness_of_fit_obs   1.887
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.856
_refine_ls_restrained_S_obs      1.887
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_obs          0.0207
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0436
_refine_ls_wR_factor_obs         0.0426
_reflns_number_observed          6047
_reflns_number_total             6484
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b203075f.txt
_cod_data_source_block           Compound_three
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^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^)+(0.0000P)^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)/n
_cod_database_code               7011700