Diphenylphosphinoferrocene Gold(I) Acetylides: Synthesis of Heterotri- and Heterotetrametallic Transition Metal Complexes
Packheiser, Rico; Jakob, Alexander; Ecorchard, Petra; Walfort, Bernhard; Lang, Heinrich; Organometallics 27 (2008) 1214–; doi:10.1021/om701021y

data_4070798
_publ_section_title
;
 Diphenylphosphinoferrocene Gold(I) Acetylides: Synthesis of Heterotri-
 and Heterotetrametallic Transition Metal Complexes
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1214
_journal_paper_doi               10.1021/om701021y
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C34 H28 Au Fe P Ru'
_chemical_formula_weight         821.42
_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                99.395(10)
_cell_angle_beta                 93.651(9)
_cell_angle_gamma                96.474(9)
_cell_formula_units_Z            2
_cell_length_a                   8.2561(8)
_cell_length_b                   11.9946(14)
_cell_length_c                   14.9913(19)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4687
_cell_measurement_theta_min      2.8469
_cell_volume                     1450.2(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_publication_material  shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14629
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    6.130
_exptl_absorpt_correction_T_max  1.10872
_exptl_absorpt_correction_T_min  0.74670
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'yellow light'
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                3740
_reflns_number_total             5703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701021y-file002.cif
_cod_data_source_block           alex13
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070798