Heterodinuclear Bridged Borylene Complexes
Holger Braunschweig; Krzysztof Radacki; Daniela Rais; Fabian Seeler; Katharina Uttinger; Journal of the American Chemical Society 127 (2005) 1386–1387; doi:10.1021/ja0426746

data_4111401
_publ_contact_author_address
; Institut fuer Anorganische Chemie 
  Universitaet Wuerzburg
  Am Hubland
  97074 Wuerzburg
  Germany
;
_publ_contact_author_email       H.Braunschweig@mail.uni-wuerzburg.de
_publ_contact_author_fax         +49-931-8884623
_publ_contact_author_name        'Prof. Dr. Holger Braunschweig'
_publ_contact_author_phone       +49-931-8885260
_publ_section_title
;
 Heterodinuclear Bridged Borylene Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1386
_journal_page_last               1387
_journal_paper_doi               10.1021/ja0426746
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C40 H57 B Br Fe2 O2 P Pd, (C7 H8)0.5'
_chemical_formula_sum            'C43.5 H61 B Br Fe2 O2 P Pd'
_chemical_formula_weight         955.71
_chemical_name_common
;
(Pentamethylcyclopentadienyldicarbonyl)(ferrocenylborylene)
(tricyclohexylphosphinobromopalladium) 
;
_chemical_name_systematic
; 
(Pentamethylcyclopentadienyldicarbonyl)(ferrocenylborylene)
(tricyclohexylphosphinobromopalladium)
;
_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                96.715(2)
_cell_angle_beta                 92.452(2)
_cell_angle_gamma                93.815(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5992(13)
_cell_length_b                   12.4799(16)
_cell_length_c                   16.162(2)
_cell_measurement_reflns_used    5502
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0995
_cell_measurement_theta_min      2.2545
_cell_volume                     2115.7(5)
_computing_cell_refinement       'Saint+ NT ver.6.45 (Bruker AXS)'
_computing_data_collection       'Smart NT ver.5.63 (Bruker AXS)'
_computing_data_reduction        'Saint+ NT ver.6.45 (Bruker AXS)'
_computing_molecular_graphics    'XP in SHELXL-97'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Smart Apex with D8-Gonimeter'
_diffrn_measurement_method       'omega scan'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21245
_diffrn_reflns_theta_full        26.15
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  1.
_exptl_absorpt_correction_T_min  0.793613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2.10 (Brucker Nonius 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       bar
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8149
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0331P)^2^+1.6797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                7233
_reflns_number_total             8149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0426746si20041210_073827.cif
_cod_data_source_block           KU047
_cod_original_formula_sum        'C43.50 H61 B Br Fe2 O2 P Pd'
_cod_database_code               4111401