Yttrium complexes incorporating the chelating diamides [ArN(CH2)xNAr]2- (Ar = C6H3-2,6-iPr2, x= 2, 3) and their unusual reaction with phenylsilane.
Avent, Anthony G.; Cloke, F Geoffrey N; Elvidge, Benjamin R.; Hitchcock, Peter B.; Dalton transactions (Cambridge, England : 2003)  (2004) 1083–1096; doi:10.1039/b400149d

data_7014019
_publ_section_title
;
 Yttrium complexes incorporating the chelating diamides
 [ArN(CH2)xNAr]2- (Ar = C6H3-2,6-iPr2, x= 2, 3) and their unusual
 reaction with phenylsilane.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1083
_journal_page_last               1096
_journal_paper_doi               10.1039/b400149d
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C46 H63 N2 O2 Y1'
_chemical_formula_sum            'C46 H63 N2 O2 Y'
_chemical_formula_weight         764.89
_chemical_name_common
;
[Y(thf)(OC6H2tBu2Me)(C6H3iPr2N(CH2)3NC6H3iPr2)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-03-19T09:17:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.802(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7063(2)
_cell_length_b                   24.9099(6)
_cell_length_c                   18.6024(4)
_cell_measurement_reflns_used    20353
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.108
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     4456.11(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.34786E-2
_diffrn_orient_matrix_UB_12      -0.8333E-3
_diffrn_orient_matrix_UB_13      0.534684E-1
_diffrn_orient_matrix_UB_21      -0.58334E-1
_diffrn_orient_matrix_UB_22      -0.332019E-1
_diffrn_orient_matrix_UB_23      -0.60649E-2
_diffrn_orient_matrix_UB_31      0.860153E-1
_diffrn_orient_matrix_UB_32      -0.225507E-1
_diffrn_orient_matrix_UB_33      0.69538E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26024
_diffrn_reflns_theta_full        24.14
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.7957
_exptl_absorpt_correction_T_min  0.7229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.14
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+10.5033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                4644
_reflns_number_total             6731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400149d.txt
_cod_data_source_block
'[Y(thf)(OC6H2tBu2Me)(C6H3iPr2N(CH2)3NC6H3iPr2)]'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7014019