Mechanistic insights into the C-H bond activation of hydrocarbons by chromium(IV) oxo and chromium(III) superoxo complexes.
Cho, Kyung-Bin; Kang, Hyeona; Woo, Jaeyoung; Park, Young Jun; Seo, Mi Sook; Cho, Jaeheung; Nam, Wonwoo; Inorganic chemistry 53 (2014) 645–652; doi:10.1021/ic402831f

data_4337452
_publ_section_title
;
 Mechanistic insights into the C-H bond activation of hydrocarbons by
 chromium(IV) oxo and chromium(III) superoxo complexes.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              645
_journal_page_last               652
_journal_paper_doi               10.1021/ic402831f
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration 'not measured'
_chemical_formula_sum            'C16 H38 Cl2 Cr N5 O2'
_chemical_formula_weight         455.41
_chemical_name_common            'KHA Cr(TMC)(OH)(Cl)Cl 100K'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.8750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.35270(10)
_cell_length_b                   9.7682(2)
_cell_length_c                   14.9867(2)
_cell_measurement_reflns_used    9148
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2550
_cell_measurement_theta_min      2.4916
_cell_volume                     1072.49(3)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15158
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.343
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                4795
_reflns_number_total             5146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402831f_si_002.cif
_cod_data_source_block           I
_cod_database_code               4337452