Cationic Organoscandium β-Diketiminato Chemistry: Arene Exchange Kinetics in Solvent Separated Ion Pairs
Paul G. Hayes; Warren E. Piers; Masood Parvez; Journal of the American Chemical Society 125 (2003) 5622–5623; doi:10.1021/ja034680s

data_4113732
_publ_section_title
;
 Cationic Organoscandium \b-Diketiminato Chemistry: Arene Exchange
 Kinetics in Solvent Separated Ion Pairs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5622
_journal_page_last               5623
_journal_paper_doi               10.1021/ja034680s
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C66 H54 B Br2 F20 N2 Sc'
_chemical_formula_weight         1480.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 106.697(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.789(3)
_cell_length_b                   14.249(3)
_cell_length_c                   24.539(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6293(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21312
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.8776
_exptl_absorpt_correction_T_min  0.8415
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         11042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+7.2400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                6735
_reflns_number_total             11042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja034680ssi20030214_025648.cif
_cod_data_source_block           p9
_cod_database_code               4113732