Understanding and Predicting Distorted T- versus Y-Geometries for Neutral Chromous Complexes Supported by a Sterically Encumbering β-Diketiminate Ligand
Hongjun Fan; Debashis Adhikari; Anas A. Saleh; Rodney L. Clark; Francisco J. Zuno-Cruz; Gloria Sanchez Cabrera; John C. Huffman; Maren Pink; Daniel J. Mindiola; Mu-Hyun Baik; Journal of the American Chemical Society 130 (2008) 17351–17361; doi:10.1021/ja803798b

data_4108858
_publ_section_title
;
 Understanding and Predicting Distorted T- versus Y-Geometries for Neutral
 Chromous Complexes Supported by a Sterically Encumbering \b-Diketiminate
 Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17351
_journal_page_last               17361
_journal_paper_doi               10.1021/ja803798b
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C36 H56 Cr N2'
_chemical_formula_weight         568.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.231(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8123(15)
_cell_length_b                   9.5254(8)
_cell_length_c                   22.6128(19)
_cell_measurement_temperature    122(2)
_cell_volume                     3439.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37751
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.9386
_exptl_absorpt_correction_T_min  0.8853
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0531P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                2610
_reflns_number_total             3972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803798b_si_003.cif
_cod_data_source_block           04243
_cod_database_code               4108858