Application of Tautomerism of Ferrocenyl Secondary Phosphine Oxides in Suzuki−Miyaura Cross-Coupling Reactions
Jung, Lin-Ying; Tsai, Shih-Hung; Hong, Fung-E; Organometallics 28 (2009) 6044–; doi:10.1021/om900435y

data_4069833
_publ_section_title
;
 Application of Tautomerism of Ferrocenyl Secondary Phosphine Oxides in
 Suzuki&#x2212;Miyaura Cross-Coupling Reactions
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              6044
_journal_paper_doi               10.1021/om900435y
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C30 H40 Fe2 O4 P2 Pd'
_chemical_formula_sum            'C30 H40 Fe2 O4 P2 Pd'
_chemical_formula_weight         744.66
_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                96.204(2)
_cell_angle_beta                 94.089(2)
_cell_angle_gamma                91.695(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1244(12)
_cell_length_b                   10.3835(13)
_cell_length_c                   16.218(2)
_cell_measurement_reflns_used    4280
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.002
_cell_measurement_theta_min      2.240
_cell_volume                     1522.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8744
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.7111
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                4749
_reflns_number_total             5939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900435y_si_001.cif
_cod_data_source_block           hong153m
_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 2.4.2 from 2011-04-26.

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               4069833