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_4327910
_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            'C164 H220 Cr2 N4 O'
_chemical_formula_weight         2367.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 111.582(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.054(3)
_cell_length_b                   18.839(2)
_cell_length_c                   31.163(3)
_cell_measurement_reflns_used    5100
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.97
_cell_measurement_theta_min      2.24
_cell_volume                     16953(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1265
_diffrn_reflns_av_sigmaI/netI    0.1403
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            83553
_diffrn_reflns_theta_full        22.55
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.928
_exptl_crystal_description       prism
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.125
_platon_squeeze_details
;
;
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1592
_refine_ls_number_reflns         21958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2303
_reflns_number_gt                12172
_reflns_number_total             21958
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic202233f_si_002_8.cif
_cod_data_source_block           9_{CpCr[(HIPTNCMe)2CH]}2O
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327910