Exploring Chromium(III)-Alkyl Bond Homolysis with CpCr[(ArNCMe)2CH](R) Complexes
K. Cory MacLeod; Julia L. Conway; Brian O. Patrick; Kevin M. Smith; Journal of the American Chemical Society 132 (2010) 17325–17334; doi:10.1021/ja1083392

data_4103646
_publ_section_title
;
 Exploring Chromium(III)-Alkyl Bond Homolysis with CpCr[(ArNCMe)2CH](R)
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17325
_journal_page_last               17334
_journal_paper_doi               10.1021/ja1083392
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C34 H39 Cr N2'
_chemical_formula_weight         527.67
_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                 101.161(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1582(4)
_cell_length_b                   16.9822(7)
_cell_length_c                   15.2142(6)
_cell_measurement_reflns_used    6970
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.407
_cell_measurement_theta_min      2.398
_cell_volume                     2828.43(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18196
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+8.4881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                3563
_reflns_number_total             5199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1083392_si_002_19.cif
_cod_data_source_block           11_Xyl_CH2C6H4Me
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4103646