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_4074665
_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         'C42 H30 Fe O4 P2 Pt S2'
_chemical_formula_structural     '[FePt(TpCCCCTp-CO)(mu-CO)(CO)2(dppe)]'
_chemical_formula_sum            'C42 H30 Fe O4 P2 Pt S2'
_chemical_formula_weight         975.67
_chemical_melting_point          ?
_chemical_name_common            heterodimetallacyclopentenone
_chemical_name_systematic        sythfe
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90.564(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.608(5)
_cell_length_b                   23.769(5)
_cell_length_c                   11.986(5)
_cell_measurement_temperature    0
_cell_volume                     4162(2)
_computing_cell_refinement       x-dip
_computing_data_collection       INSTDIP-2000
_computing_data_reduction        DENZO
_computing_molecular_graphics    ORTEP3.0
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    DIRDIF99
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 25.68
_diffrn_measurement_device_type  Dip-2000
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  Graphite-monochrometer
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11540
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        45
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         0
_diffrn_standard_refln_index_k   '-18 =< k =< 28'
_diffrn_standard_refln_index_l   ' 0 =< l =< 14 ? ? ?'
_diffrn_standards_decay_%        None
_diffrn_standards_interval_count '6 second'
_diffrn_standards_interval_time  '6 second'
_diffrn_standards_number         '30 plates'
_exptl_absorpt_coefficient_mu    3.922
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.25
_refine_diff_density_max         118.0500
_refine_diff_density_min         -10.2400
_refine_diff_density_rms         1.9600
_refine_ls_extinction_method     ' ?'
_refine_ls_goodness_of_fit_ref   1.1950
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_matrix_type           'LS. full matrix'
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1950
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          1.8690
_refine_ls_shift/su_mean         0.0550
_refine_ls_structure_factor_coef 511
_refine_ls_weighting_details
'W = 1 / [ sigma^2(Fo^2) + ( 0.0712 * P )^2 +   4.00 * P ]   where  P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_reflns_number_gt                11540
_reflns_number_total             11540
_cod_data_source_file            om050748wsi20051212_024847.cif
_cod_data_source_block           xyzn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '293 K' was changed to '293' -
the value should be numeric and without a unit
designator.

'_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' W = 1 / [ sigma^2(Fo^2) + (
0.0712 * P )^2 + 4.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 )
/ 3' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'W = 1 / [
sigma^2(Fo^2) + ( 0.0712 * P )^2 + 4.00 * P ] where P = ( Max ( Fo^2,
) + 2 * Fc^2 ) / 3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4074665