Reactivity of Scorpionate-Anchored Yttrium Alkyl Primary Amido Complexes toward Carbodiimides. Insertion Selectivity of Y‒NHAr and Y‒CH2Ph Bonds
Yi, Weiyin; Huang, Shujian; Zhang, Jie; Chen, Zhenxia; Zhou, Xigeng; Organometallics 32 (2013) 5409–; doi:10.1021/om400698j

data_4081609
_publ_section_title
;
 Reactivity of Scorpionate-Anchored Yttrium Alkyl Primary Amido Complexes
 toward Carbodiimides. Insertion Selectivity of Y--NHAr and Y--CH2Ph Bonds
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5409
_journal_paper_doi               10.1021/om400698j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C38 H54 B N7 O Y'
_chemical_formula_weight         724.60
_chemical_name_systematic
; 
 ? 
;
_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                105.404(8)
_cell_angle_beta                 90.678(8)
_cell_angle_gamma                114.511(7)
_cell_formula_units_Z            2
_cell_length_a                   10.512(5)
_cell_length_b                   12.113(6)
_cell_length_c                   17.836(9)
_cell_measurement_reflns_used    706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.341
_cell_measurement_theta_min      2.182
_cell_volume                     1972.8(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.1596
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8540
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1030P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                3521
_reflns_number_total             7152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400698j_si_002.cif
_cod_data_source_block           a01212b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1972.8(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081609