Scandium Alkyl Complexes Supported by a Ferrocene Diamide Ligand
Carver, Colin T.; Monreal, Marisa J.; Diaconescu, Paula L.; Organometallics 27 (2008) 363–; doi:10.1021/om7007277

data_4070552
_publ_section_title
;
 Scandium Alkyl Complexes Supported by a Ferrocene Diamide Ligand
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              363
_journal_paper_doi               10.1021/om7007277
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C24.5 H38 Cl Fe N2 Sc Si2'
_chemical_formula_weight         553.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                70.982(2)
_cell_angle_beta                 70.217(2)
_cell_angle_gamma                87.775(2)
_cell_formula_units_Z            2
_cell_length_a                   9.913(2)
_cell_length_b                   12.742(3)
_cell_length_c                   12.952(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1450.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10715
_diffrn_reflns_theta_full        27.79
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    0.923
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             582
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0435P)^2^+0.3640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                5051
_reflns_number_total             6420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7007277-file003.cif
_cod_data_source_block           '[Sc(fc[NSiMe2(tBu)]2)(mu-Cl)]2'
_cod_original_cell_volume        1450.7(5)
_cod_original_formula_sum        'C24.50 H38 Cl Fe N2 Sc Si2'
_cod_database_code               4070552