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_4070800
_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            'C60 H70 Au Cu F6 Fe N2 P2 Si4 Ti'
_chemical_formula_weight         1471.74
_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                98.8570(10)
_cell_angle_beta                 95.7660(10)
_cell_angle_gamma                105.0720(10)
_cell_formula_units_Z            4
_cell_length_a                   16.9879(8)
_cell_length_b                   21.3635(11)
_cell_length_c                   22.9555(11)
_cell_measurement_reflns_used    5006
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      2.16
_cell_volume                     7861.9(7)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_publication_material  shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart CCD 1k'
_diffrn_measurement_method       'omega scans'
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            69529
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    2.553
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.62478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.243
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         30816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2268
_reflns_number_gt                17522
_reflns_number_total             30816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701021y-file004.cif
_cod_data_source_block           rc10xpr
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070800