Activation of the Vinylic C−Cl Bond by Complexation of Fe(CO)3: Palladium-Catalyzed Coupling Reactions of (η4-Chlorodiene)tricarbonyliron Complexes†
Chen, Qian; Li, Chaozhong; Organometallics 26 (2007) 223–; doi:10.1021/om0606800

data_4072479
_publ_section_title
;
 Activation of the Vinylic C&#x2212;Cl Bond by Complexation of
 Fe(CO)3:&#x00A0; Palladium-Catalyzed Coupling Reactions of
 (\h4-Chlorodiene)tricarbonyliron Complexes&#x2020;
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_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              223
_journal_paper_doi               10.1021/om0606800
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C13 H12 Fe O4'
_chemical_formula_weight         288.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.032(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.603(2)
_cell_length_b                   5.9947(11)
_cell_length_c                   17.106(3)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48.408
_cell_measurement_theta_min      4.836
_cell_volume                     1272.6(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7046
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64914
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.161
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0565P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                1764
_reflns_number_total             2752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0606800si20060730_023409.cif
_cod_data_source_block           cd26145
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1272.7(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4072479