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_4301417
_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 H58 Br O2 P3 Pt3'
_chemical_formula_sum            'C34 H58 Br O2 P3 Pt3'
_chemical_formula_weight         1256.89
_chemical_name_systematic
;
tris(\m-2-di-t-butylphosphido)-4-bromophenylacetylide-dicarbonyl
triplatinum(i,i,ii)
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9827(16)
_cell_length_b                   19.038(2)
_cell_length_c                   13.9367(15)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      12.452
_cell_measurement_theta_min      2.152
_cell_volume                     4240.6(8)
_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    'SIR-92 (Altomare, Giacovazzo et al. 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2766
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_diffrn_source                   'sealed tube'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.9500
_exptl_absorpt_correction_T_max  0.3507
_exptl_absorpt_correction_T_min  0.0901
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of 12 x 10 x 32 =  3840 sampling points was used
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Table
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.133
_refine_diff_density_min         -2.155
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0408P)^2^+8.0913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                1612
_reflns_number_total             2245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801268v_si_001_1.cif
_cod_data_source_block           plapbfa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        4240.7(8)
_cod_original_sg_symbol_H-M      'C m c m '
_cod_database_code               4301417