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_4070549
_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            'C52 H91 Fe2 K N4 O2 Sc Si4'
_chemical_formula_weight         1112.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.5590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5186(13)
_cell_length_b                   19.2906(19)
_cell_length_c                   22.476(2)
_cell_measurement_temperature    273(2)
_cell_volume                     5780.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50971
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.8556
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         14282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0428P)^2^+1.7001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                9664
_reflns_number_total             14282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7007277-file003.cif
_cod_data_source_block           '[K(THF)][Sc(fc[NSiMe2(tBu)]2)2]'
_cod_original_cell_volume        5779.9(10)
_cod_database_code               4070549