Reactivity Studies of a T-Shaped Yttrium Carbene: C‒F and C‒O Bond Activation and C═C Bond Formation Promoted by [Y(BIPM)(I)(THF)2] (BIPM = C(PPh2NSiMe3)2)
Mills, David P.; Lewis, William; Blake, Alexander J.; Liddle, Stephen T.; Organometallics 32 (2013) 1239–; doi:10.1021/om301016j

data_4080208
_publ_section_title
;
 Reactivity Studies of a T-Shaped Yttrium Carbene: C--F and C--O Bond
 Activation and C&#x2550;C Bond Formation Promoted by [Y(BIPM)(I)(THF)2]
 (BIPM = C(PPh2NSiMe3)2)
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1239
_journal_paper_doi               10.1021/om301016j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C47 H65 I N3 O P2 Si2 Y, C4 H8 O'
_chemical_formula_sum            'C51 H73 I N3 O2 P2 Si2 Y'
_chemical_formula_weight         1094.05
_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; Me from Difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2161(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2756(2)
_cell_length_b                   45.6639(7)
_cell_length_c                   9.47291(14)
_cell_measurement_reflns_used    14465
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      75.06
_cell_measurement_theta_min      3.64
_cell_volume                     5241.51(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21575
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.514
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       lath
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.93
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9428
_refine_ls_number_restraints     478
_refine_ls_restrained_S_all      1.23
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0483
_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^)+53.60P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.134
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                8440
_reflns_number_total             9428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om301016j_si_001.cif
_cod_data_source_block           6
_cod_original_cell_volume        5241.50(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4080208