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_4108859
_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            'C37 H58 Cr N2'
_chemical_formula_weight         582.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.941(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.296(3)
_cell_length_b                   18.010(2)
_cell_length_c                   16.7470(19)
_cell_measurement_reflns_used    906
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.43
_cell_volume                     6888.6(14)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local program)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
'   0.30 degree frames measured for 40.17 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_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  0.3072
_diffrn_reflns_av_sigmaI/netI    0.7283
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74308
_diffrn_reflns_theta_full        33.22
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.642
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         25656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.642
_refine_ls_R_factor_all          0.3157
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0130P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                4984
_reflns_number_total             25656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803798b_si_004.cif
_cod_data_source_block           04242
_cod_original_cell_volume        6888.7(14)
_cod_database_code               4108859