Scandium Arene Inverted-Sandwich Complexes Supported by a Ferrocene Diamide Ligand
Wenliang Huang; Saeed I. Khan; Paula L. Diaconescu; Journal of the American Chemical Society 133 (2011) 10410–10413; doi:10.1021/ja204304f

data_4106393
_publ_section_title
;
 Scandium Arene Inverted-Sandwich Complexes Supported by a Ferrocene
 Diamide Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10410
_journal_page_last               10413
_journal_paper_doi               10.1021/ja204304f
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C54 H84 Fe2 N4 Sc2 Si4, 2(C7 H8)'
_chemical_formula_sum            'C68 H100 Fe2 N4 Sc2 Si4'
_chemical_formula_weight         1287.50
_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                86.243(2)
_cell_angle_beta                 83.769(2)
_cell_angle_gamma                73.395(2)
_cell_formula_units_Z            1
_cell_length_a                   10.011(2)
_cell_length_b                   11.760(2)
_cell_length_c                   15.043(3)
_cell_measurement_reflns_used    1040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      3.91
_cell_volume                     1686.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1688
_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       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8037
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.8230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs (Bruker)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0851
_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^)+(0.1076P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                6106
_reflns_number_total             8037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204304f_si_002_2.cif
_cod_data_source_block           2-naph
_cod_database_code               4106393