Reactivity of Cr(III) μ-Oxo Compounds: Catalyst Regeneration and Atom Transfer Processes
K. Cory MacLeod; Brian O. Patrick; Kevin M. Smith; Inorganic Chemistry 51 (2012) 688–700; doi:10.1021/ic202233f

data_4327903
_publ_section_title
;
 Reactivity of Cr(III) \m-Oxo Compounds: Catalyst Regeneration and Atom
 Transfer Processes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              688
_journal_page_last               700
_journal_paper_doi               10.1021/ic202233f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C55 H67 Cr2 N4 O'
_chemical_formula_weight         904.13
_chemical_name_systematic
;
 ?
;
_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                90.341(3)
_cell_angle_beta                 95.604(4)
_cell_angle_gamma                107.903(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1063(8)
_cell_length_b                   14.7309(14)
_cell_length_c                   18.546(2)
_cell_measurement_reflns_used    1855
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.69
_cell_volume                     2354.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1255
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16664
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       needle
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         5987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+1.9210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                3478
_reflns_number_total             5987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202233f_si_002_1.cif
_cod_data_source_block           3_{CpCr[(XylNCMe)2CH]}2O
_cod_database_code               4327903