Metallacycles of 1,4-Bis(3-thiophenyl)-1,3-butadiyne in Mixed Metal Clusters Derived by C−C Bond Coupling of Alkynyls
Yamazaki, Shinsaku; Taira, Zenei; Yonemura, Toshiaki; Deeming, Anthony J.; Organometallics 25 (2006) 849–; doi:10.1021/om050748w

data_4074666
_publ_section_title
;
 Metallacycles of 1,4-Bis(3-thiophenyl)-1,3-butadiyne in Mixed Metal
 Clusters Derived by C&#x2212;C Bond Coupling of Alkynyls
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              849
_journal_paper_doi               10.1021/om050748w
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C46 H30 O8 P2 Pt Ru3 S2'
_chemical_formula_sum            'C46 H30 O8 P2 Pt Ru3 S2'
_chemical_formula_weight         1335.07
_chemical_melting_point          ?
_chemical_name_common            'metallacyclic compound of 1,3-diyne'
_chemical_name_systematic        sythrupt
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 79.6770
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8680
_cell_length_b                   15.6720
_cell_length_c                   25.2910
_cell_measurement_temperature    293
_cell_volume                     5017.809
_computing_cell_refinement       DENZO
_computing_data_collection       INST_DIP2000
_computing_data_reduction        Dirdif99
_computing_molecular_graphics    ORTEP3.0
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  shlexl
_computing_structure_solution    wingx
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_max 25.705
_diffrn_measurement_method       IP
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1727
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14764
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        90
_diffrn_reflns_theta_max         25.705
_diffrn_reflns_theta_min         0
_diffrn_standards_interval_count 6
_diffrn_standards_interval_time  6
_exptl_absorpt_coefficient_mu    3.859
_exptl_crystal_colour            ' red'
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         160.6300
_refine_diff_density_min         -21.0600
_refine_diff_density_rms         2.7500
_refine_ls_extinction_method     ' ?'
_refine_ls_goodness_of_fit_ref   1.0680
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_matrix_type           'full matrix'
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_details
'a 0.1028, b 19.9200, c 0.0000, d 0.0000, e 0.0000, f 0.3333'
_refine_ls_weighting_scheme      ?
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                8555
_reflns_number_total             14764
_cod_data_source_file            om050748wsi20051213_071703.cif
_cod_data_source_block           xyzn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5017.81
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4074666