Synthesis, Electronic Structure, and Reactivity of Strained Nickel-, Palladium-, and Platinum-Bridged [1]Ferrocenophanes
Inmaculada Matas; George R. Whittell; Benjamin M. Partridge; Jason P. Holland; Mairi F. Haddow; Jennifer C. Green; Ian Manners; Journal of the American Chemical Society 132 (2010) 13279–13289; doi:10.1021/ja103367e

data_4103082
_publ_section_title
;
 Synthesis, Electronic Structure, and Reactivity of Strained Nickel-,
 Palladium-, and Platinum-Bridged [1]Ferrocenophanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13279
_journal_page_last               13289
_journal_paper_doi               10.1021/ja103367e
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C35 H62 Fe O P2 Pd'
_chemical_formula_sum            'C35 H62 Fe O P2 Pd'
_chemical_formula_weight         723.04
_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                 90.787(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3014(11)
_cell_length_b                   18.0421(19)
_cell_length_c                   19.625(2)
_cell_measurement_reflns_used    2719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      3.00
_cell_volume                     3647.1(7)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.1388
_diffrn_reflns_av_sigmaI/netI    0.1418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42812
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.735
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                4669
_reflns_number_total             8515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103367e_si_005.cif
_cod_data_source_block           im123_0m
_cod_database_code               4103082