Differentiating Chemically Similar Lewis Acid Sites in Heterobimetallic Complexes: The Rare-Earth Bridged Hydride (C5Me5)2Ln(μ-H)2Ln′(C5Me5)2and Tuckover Hydride (C5Me5)2Ln(μ-H)(μ-η1:η5-CH2C5Me4)Ln′(C5Me5) Systems
Fieser, Megan E.; Mueller, Thomas J.; Bates, Jefferson E.; Ziller, Joseph W.; Furche, Filipp; Evans, William J.; Organometallics 33 (2014) 3882–; doi:10.1021/om500624x

data_4083925
_publ_section_title
;
 Differentiating Chemically Similar Lewis Acid Sites in Heterobimetallic
 Complexes: The Rare-Earth Bridged Hydride
 (C5Me5)2Ln(\m-H)2Ln&#x2032;(C5Me5)2and Tuckover Hydride
 (C5Me5)2Ln(\m-H)(\m-\h1:\h5-CH2C5Me4)Ln&#x2032;(C5Me5) Systems
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3882
_journal_paper_doi               10.1021/om500624x
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C47 H74 Lu Y'
_chemical_formula_weight         902.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1211(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9406(4)
_cell_length_b                   27.2646(10)
_cell_length_c                   15.8255(6)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.21
_cell_volume                     4222.4(3)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49977
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.722
_exptl_absorpt_correction_T_max  0.5336
_exptl_absorpt_correction_T_min  0.3517
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         10028
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0075P)^2^+9.2548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                9375
_reflns_number_total             10028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500624x_si_002.cif
_cod_data_source_block           tjm52
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083925--4083926.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap & geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4083925