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_7007995
_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         'C38 H66 I2 O2 P2 Pt2, 3.5(C7 H8)'
_chemical_formula_sum            'C62.5 H94 I2 O2 P2 Pt2'
_chemical_formula_weight         1583.30
_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                101.922(9)
_cell_angle_beta                 97.406(13)
_cell_angle_gamma                91.277(11)
_cell_formula_units_Z            2
_cell_length_a                   12.631(2)
_cell_length_b                   16.0541(12)
_cell_length_c                   16.291(2)
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23.9216
_cell_measurement_theta_min      1.3368
_cell_volume                     3201.2(7)
_computing_cell_refinement       'Oxford Diffraction, CrysAlis RED'
_computing_data_collection       'marresearch mar345'
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'marresearch mar345 IPDS'
_diffrn_measurement_method
'60 images with deltaphi = 3 deg. and exp. time = 180 sec.'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20804
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    5.418
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.00072(14)
_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_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10600
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+4.9430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                8751
_reflns_number_total             10600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415311a.txt
_cod_data_source_block           roulet15
_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        3201.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62.50 H94 I2 O2 P2 Pt2'
_cod_database_code               7007995