Reactivity of Yttrium Methyl Complexes: Hydrido Transfer Capability of Selected Alkylalanes
Schädle, Christoph; Maichle-Mössmer, Cäcilia; Törnroos, Karl W.; Anwander, Reiner; Organometallics 34 (2015) 2667–; doi:10.1021/acs.organomet.5b00013

data_4085799
_publ_section_title
;
 Reactivity of Yttrium Methyl Complexes: Hydrido Transfer Capability of
 Selected Alkylalanes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2667
_journal_paper_doi               10.1021/acs.organomet.5b00013
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C71.19 H74.19 Cl0.76 Y6, C7 H8'
_chemical_formula_sum            'C78.18 H82.18 Cl0.76 Y6'
_chemical_formula_weight         1582.25
_chemical_name_common            'Cp14Y6H3Cl / Cp15Y6H3'
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 108.0630(10)
_cell_angle_gamma                90
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_cell_length_b                   14.5891(10)
_cell_length_c                   19.8584(13)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.28
_cell_volume                     6561.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II Pt 135 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73705
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.062
_diffrn_reflns_theta_min         1.798
_diffrn_source                   'Bruker TXS Rotating anode'
_exptl_absorpt_coefficient_mu    5.320
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2008/1, G.M Sheldrick, University of 
G\"ttingen, Germany, 2008.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       'irregular prism'
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_exptl_crystal_size_max          0.736
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.595
_refine_diff_density_max         2.886
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         11629
_refine_ls_number_restraints     441
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+23.1837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9449
_reflns_number_total             11629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00013_si_002.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
'Adding full bibliography for 4085798--4085801.cif.'
_cod_database_code               4085799
_shelx_estimated_absorpt_t_min   0.111
_shelx_estimated_absorpt_t_max   0.144
_shelxl_version_number           2013-3