Influence of redox non-innocent phenylenediamido ligands on chromium imido hydrogen-atom abstraction reactivity
Wen Zhou; Brian O. Patrick; Kevin M. Smith; Chem.Commun. 50 (2014) 9958–; doi:10.1039/C4cc04545A

data_7115513
_publ_section_title
;
 Influence of redox non-innocent phenylenediamido ligands on chromium
 imido hydrogen-atom abstraction reactivity
;
_journal_name_full               Chem.Commun.
_journal_page_first              9958
_journal_paper_doi               10.1039/C4cc04545A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C34 H48 Cr N4'
_chemical_formula_weight         564.76
_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                106.3990(10)
_cell_angle_beta                 91.635(2)
_cell_angle_gamma                113.395(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1837(4)
_cell_length_b                   12.1849(3)
_cell_length_c                   12.4184(4)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.882
_cell_measurement_theta_min      2.448
_cell_volume                     1602.36(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29214
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0480P)^2^+1.2972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                6059
_reflns_number_total             7442
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc04545a2.cif
_cod_data_source_block           9_Np_bis_NMes_ks228
_cod_original_cell_volume        1602.36(8)
_cod_database_code               7115513