First Copper(I) Ferrocenyltetraphosphine Complexes: Possible Involvement in Sonogashira Cross-Coupling Reaction?
Beaupérin, Matthieu; Fayad, Elie; Amardeil, Régine; Cattey, Hélène; Richard, Philippe; Brandès, Stéphane; Meunier, Philippe; Hierso, Jean-Cyrille; Organometallics 27 (2008) 1506–; doi:10.1021/om700700q

data_4070548
_publ_section_title
;
 First Copper(I) Ferrocenyltetraphosphine Complexes: Possible Involvement
 in Sonogashira Cross-Coupling Reaction?
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1506
_journal_paper_doi               10.1021/om700700q
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C66 H62 Cu Fe I P4, 3(H3 C2 N)'
_chemical_formula_sum            'C72 H71 Cu Fe I N3 P4'
_chemical_formula_weight         1348.49
_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                91.0070(10)
_cell_angle_beta                 103.9690(10)
_cell_angle_gamma                103.6120(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7939(2)
_cell_length_b                   15.6829(3)
_cell_length_c                   18.4282(3)
_cell_measurement_reflns_used    21864
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      1.34
_cell_volume                     3204.80(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius,1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett, 1996)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w 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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21864
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.184
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.709
_refine_diff_density_min         -1.946
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         14411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+18.4318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                13176
_reflns_number_total             14411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700700q-file001.cif
_cod_data_source_block           jc6b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070548