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_4106392
_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         'C30 H54 Fe I N2 O2 Sc Si2'
_chemical_formula_sum            'C30 H54 Fe I N2 O2 Sc Si2'
_chemical_formula_weight         758.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.4810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8123(17)
_cell_length_b                   10.6953(12)
_cell_length_c                   20.997(2)
_cell_measurement_reflns_used    6951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      3.80
_cell_volume                     3438.1(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 0.997
_diffrn_measured_fraction_theta_max 0.947
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16690
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.8816
_exptl_absorpt_correction_T_min  0.8423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         5066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+3.5565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                4425
_reflns_number_total             5066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204304f_si_002_1.cif
_cod_data_source_block           1-I(THF)2
_cod_original_cell_volume        3438.1(7)
_cod_database_code               4106392