New Chiral Palladacycles from an Unprecedented Cyclopalladation of Cyclobutadiene-Bound Phenyl Groups of Cobalt Sandwich Compounds
Singh, Jatinder; Kumar, Dheeraj; Singh, Nem; Elias, Anil J.; Organometallics 33 (2014) 1044–; doi:10.1021/om500004n

data_4082420
_publ_section_title
;
 New Chiral Palladacycles from an Unprecedented Cyclopalladation of
 Cyclobutadiene-Bound Phenyl Groups of Cobalt Sandwich Compounds
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1044
_journal_paper_doi               10.1021/om500004n
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C29 H21 Co O4'
_chemical_formula_sum            'C29 H21 Co O4'
_chemical_formula_weight         492.39
_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                81.318(3)
_cell_angle_beta                 68.052(2)
_cell_angle_gamma                78.993(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8025(16)
_cell_length_b                   10.5064(17)
_cell_length_c                   12.417(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1159.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6119
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+0.3097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                3753
_reflns_number_total             4059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500004n_si_001.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082420