Oxidative addition of iodo-acetonitrile and of elemental halogens to [Pt3(mu-CO)3(PCy3)3].
Béni, Zoltán; Ros, Renzo; Tassan, Augusto; Scopelliti, Rosario; Roulet, Raymond; Dalton transactions (Cambridge, England : 2003)  (2005) 315–325; doi:10.1039/b415311a

data_7007996
_publ_section_title
;
 Oxidative addition of iodo-acetonitrile and of elemental halogens to
 [Pt3(mu-CO)3(PCy3)3].
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              315
_journal_page_last               325
_journal_paper_doi               10.1039/b415311a
_journal_year                    2005
_chemical_formula_moiety         'C36 H66 I4 P2 Pt2, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H70 Cl4 I4 P2 Pt2'
_chemical_formula_weight         1628.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.73(2)
_cell_angle_beta                 74.46(3)
_cell_angle_gamma                63.32(3)
_cell_formula_units_Z            1
_cell_length_a                   10.040(3)
_cell_length_b                   10.192(3)
_cell_length_c                   13.542(3)
_cell_measurement_reflns_used    2467
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20.9291
_cell_measurement_theta_min      2.4267
_cell_volume                     1189.7(7)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega 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  0.0899
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7030
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    8.786
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         11.930
_refine_diff_density_min         -5.112
_refine_diff_density_rms         0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.1024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1591P)^2^+69.2089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.2838
_reflns_number_gt                2849
_reflns_number_total             3693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415311a.txt
_cod_data_source_block           roulet13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        1189.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007996