Cyclopentadienyl Chromium β-Diketiminate Complexes: Initiators, Ligand Steric Effects, and Deactivation Processes in the Controlled Radical Polymerization of Vinyl Acetate
Champouret, Yohan; MacLeod, K. Cory; Baisch, Ulrich; Patrick, Brian O.; Smith, Kevin M.; Poli, Rinaldo; Organometallics 29 (2010) 167–; doi:10.1021/om900869p

data_4067338
_publ_section_title
;
 Cyclopentadienyl Chromium \b-Diketiminate Complexes: Initiators, Ligand
 Steric Effects, and Deactivation Processes in the Controlled Radical
 Polymerization of Vinyl Acetate
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              167
_journal_paper_doi               10.1021/om900869p
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C28 H33 Cr N2 O2'
_chemical_formula_weight         481.56
_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                 90.978(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2143(12)
_cell_length_b                   13.597(2)
_cell_length_c                   22.030(3)
_cell_measurement_reflns_used    8648
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.38
_cell_volume                     2460.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.088
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3174
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0720
_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^)+(0.0447P)^2^+10.0915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                2435
_reflns_number_total             3174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900869p_si_001.cif
_cod_data_source_block           9_ks123
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4067338