Reactivity Consequences of Steric Reduction in Cyclopentadienyl Chromium β-Diketiminate Complexes
MacLeod, K. Cory; Conway, Julia L.; Tang, Liming; Smith, Joshua J.; Corcoran, Liam D.; Ballem, Katherine H. D.; Patrick, Brian O.; Smith, Kevin M.; Organometallics 28 (2009) 6798–; doi:10.1021/om900788c

data_4070406
_publ_section_title
;
 Reactivity Consequences of Steric Reduction in Cyclopentadienyl Chromium
 \b-Diketiminate Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6798
_journal_paper_doi               10.1021/om900788c
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C31 H41 Cr N2'
_chemical_formula_weight         493.66
_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                62.7330(10)
_cell_angle_beta                 81.202(2)
_cell_angle_gamma                70.457(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0044(7)
_cell_length_b                   12.3899(7)
_cell_length_c                   13.0646(9)
_cell_measurement_reflns_used    9097
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.43
_cell_volume                     1356.53(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker X8 APEX'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9246
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.9092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                4613
_reflns_number_total             5712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900788c_si_001.cif
_cod_data_source_block           3d
_cod_original_cell_volume        1356.53(15)
_cod_database_code               4070406