Air Stable, Sterically Hindered Ferrocenyl Dialkylphosphines for Palladium-Catalyzed C-C, C-N, and C-O Bond-Forming Cross-Couplings
Noriyasu Kataoka; Quinetta Shelby; James P. Stambuli; John F. Hartwig; Journal of Organic Chemistry 67 (2002) 5553–5566; doi:10.1021/jo025732j

data_4022228
_publ_contact_author
;
    John F. Hartwig
Department of Chemistry, Yale University, P.O. Box 208107, New Haven, 
CT 06520-8107
;
_publ_contact_author_email       ' John.Hartwig@yale.edu '
_publ_contact_author_fax         ' 203-432-6144 '
_publ_contact_author_phone       ' 203-432-3917 '
_publ_section_title
;
 Air Stable, Sterically Hindered Ferrocenyl Dialkylphosphines
 for Palladium-Catalyzed C-C, C-N, and C-O Bond-Forming Cross-Couplings
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5553
_journal_page_last               5566
_journal_paper_doi               10.1021/jo025732j
_journal_volume                  67
_journal_year                    2002
_chemical_formula_moiety         'C42 H43 Fe P '
_chemical_formula_sum            'C42 H43 Fe P'
_chemical_formula_weight         634.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Jun 30 15:37:56 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                88.715(2)
_cell_angle_beta                 78.692(2)
_cell_angle_gamma                79.560(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3484(3)
_cell_length_b                   12.5331(3)
_cell_length_c                   13.3058(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1664.06(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      183.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7626
_diffrn_reflns_theta_max         27.56
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       plate
_exptl_crystal_F_000             672.00
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.686
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0403
_reflns_number_observed          5135
_reflns_number_total             7626
_reflns_observed_criterion       3.00
_cod_data_source_file            jo025732j_s2_1.cif
_cod_data_source_block           Ph4FcP(t-Bu)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 87 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C42 H43 Fe P '
_cod_database_code               4022228