Elucidation of a Sc(I) Complex by DFT Calculations and Reactivity Studies
Ana-Mirela Neculai; Christopher C. Cummins; Dante Neculai; Herbert W. Roesky; Gàbor Bunkòczi; Bernhardt Walfort; Dietmar Stalke; Inorganic Chemistry 42 (2003) 8803–8810; doi:10.1021/ic034947o

data_4312814
_publ_section_title
;
 Elucidation of a Sc(I) Complex by DFT Calculations and Reactivity Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8803
_journal_page_last               8810
_journal_paper_doi               10.1021/ic034947o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H43 B2 F20 N4 O2 Sc'
_chemical_formula_weight         1154.44
_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                71.83(3)
_cell_angle_beta                 85.12(3)
_cell_angle_gamma                69.11(3)
_cell_formula_units_Z            2
_cell_length_a                   10.865(2)
_cell_length_b                   13.518(3)
_cell_length_c                   19.173(4)
_cell_measurement_temperature    133(2)
_cell_volume                     2498.6(11)
_computing_cell_refinement       'Siemens SAINT (V. 6.31a, Siemens 2002)'
_computing_data_collection       'Siemens SMART (V. 4.202, Siemens 1996)'
_computing_data_reduction        'Siemens SAINT (V. 6.31a, Siemens 2002)'
_computing_molecular_graphics    'XP in SHELXTL-97'
_computing_publication_material  'XP in SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe-Siemens-Huber four circle diffractometer'
_diffrn_measurement_method       'phi scan'
_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    0.0067
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12159
_diffrn_reflns_theta_full        23.21
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0158(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         12159
_refine_ls_number_restraints     918
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          2.202
_refine_ls_shift/su_mean         0.053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+2.6030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                11345
_reflns_number_total             12159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034947osi20030808_031915.cif
_cod_data_source_block           2
_cod_original_cell_volume        2498.6(9)
_cod_database_code               4312814