Angular Distortions at Benzylic Carbons Due to Intramolecular Polarization-Induced Metal–Arene Interactions: A Case Study with Open-Shell Chromium(II) NHC Complexes
Danopoulos, Andreas A.; Monakhov, Kirill Yu.; Robert, Vincent; Braunstein, Pierre; Pattacini, Roberto; Conde-Guadaño, Susana; Hanton, Martin; Tooze, Robert P.; Organometallics 32 (2013) 1842–; doi:10.1021/om3012568

data_4080438
_publ_section_title
;
 Angular Distortions at Benzylic Carbons Due to Intramolecular
 Polarization-Induced Metal--Arene Interactions: A Case Study with
 Open-Shell Chromium(II) NHC Complexes
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1842
_journal_paper_doi               10.1021/om3012568
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C33 H45 Cr O3'
_chemical_formula_sum            'C33 H45 Cr O3'
_chemical_formula_weight         541.69
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 91.595(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1273(7)
_cell_length_b                   20.6239(9)
_cell_length_c                   8.1996(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2895.2(2)
_computing_cell_refinement
;
'DENZO (Otwinowski & Minor, 1997) and COLLECT'
;
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-07 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f &\w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.1217
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13584
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.9427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0779
_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^)+(0.0524P)^2^+7.0819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                4345
_reflns_number_total             6324
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om3012568_si_003.cif
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      c_c
_cod_database_code               4080438