Yttrium iodide and bis(trimethylsilyl)methyl complexes of the chelating diamide [ArN(CH2)3NAr]2− (Ar = 2,6-iPr2C6H3)
Cloke, F. Geoffrey N.; Elvidge, Benjamin R.; Hitchcock, Peter B.; Lamarche, Vanessa M. E.; Journal of the Chemical Society, Dalton Transactions  (2002) 2413–; doi:10.1039/b203757b

data_7011773
_publ_section_title
;
 Yttrium iodide and bis(trimethylsilyl)methyl complexes of the
 chelating diamide [ArN(CH2)3NAr]2&#x2212; (Ar = 2,6-iPr2C6H3)
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2413
_journal_paper_doi               10.1039/b203757b
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H47 N2 O1 Si2 Y1'
_chemical_formula_structural     'C38 H47 N2 O SI2 Y'
_chemical_formula_sum            'C38 H67 N2 O Si2 Y'
_chemical_formula_weight         713.03
_chemical_name_common
;
[Y(thf){CH(SiMe3)2}{(C6H3iPr2)N(CH2)3N(C6H3iPr2)}]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-11-16T10:56:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.0280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2377(4)
_cell_length_b                   11.8507(2)
_cell_length_c                   17.8432(3)
_cell_measurement_reflns_used    26737
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      4.076
_cell_measurement_wavelength     0.71073
_cell_volume                     4067.90(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.043
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50361
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_correction_T_min  0.518
_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    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0309P)^2^+6.0949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                5665
_reflns_number_total             6991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203757b.txt
_cod_data_source_block           nov701
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011773