Synthesis and Electrochemical Characterization of Halide, Isocyanide, and Alkynyl Synthons Containing the Encumbered Triangular Cluster Unit Pt3(μ-PtBu2)3
Claudia Cavazza; Fabrizia Fabrizi de Biani; Tiziana Funaioli; Piero Leoni; Fabio Marchetti; Lorella Marchetti; Piero Zanello; Inorganic Chemistry 48 (2009) 1385–1397; doi:10.1021/ic801268v

data_4301419
_publ_contact_author_address
;      Dipartimento di Chimica e Chimica Industriale
      Universit\`a di Pisa
      Via Risorgimento, 35
      56126 Pisa
      Italy
;
_publ_contact_author_email       leo@dcci.unipi.it
_publ_contact_author_fax         '+39 050 2219260'
_publ_contact_author_name        'Professor Piero Leoni'
_publ_contact_author_phone       '+39 050 2219217'
_publ_section_title
;
Synthesis and Electrochemical Characterization of Halide, Isocyanide, and
Alkynyl Synthons Containing the Encumbered Triangular Cluster Unit
Pt3(\m-PtBu2)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1385
_journal_page_last               1397
_journal_paper_doi               10.1021/ic801268v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C34 H59 O2 P3 Pt3'
_chemical_formula_sum            'C34 H59 O2 P3 Pt3'
_chemical_formula_weight         1177.99
_chemical_name_systematic
;
tris(\m-2-di-t-butylphosphido)-phenylacetylide-dicarbonyl triplatinum(i,i,ii)
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.208(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0782(19)
_cell_length_b                   15.5308(19)
_cell_length_c                   21.956(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.95
_cell_measurement_theta_min      12.35
_cell_volume                     4101.6(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'WINGX-1.64 (Farrugia, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10373
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'sealed tube'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.412
_exptl_absorpt_correction_T_max  0.1790
_exptl_absorpt_correction_T_min  0.0585
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'Reddish black'
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                5724
_reflns_number_total             8442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801268v_si_001_3.cif
_cod_data_source_block           triplace2
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301419