Synthesis and Catalytic Activity of Heterobimetallic Rare Earth‒Zinc Ethyl BINOLate Analogues of Shibasaki’s Catalysts
Nieto, Ismael; Wooten, Alfred J.; Robinson, Jerome R.; Carroll, Patrick J.; Schelter, Eric J.; Walsh, Patrick J.; Organometallics 32 (2013) 7431–; doi:10.1021/om4009444

data_4082152
_publ_section_title
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 Synthesis and Catalytic Activity of Heterobimetallic Rare Earth--Zinc
 Ethyl BINOLate Analogues of Shibasaki&#x2019;s Catalysts
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_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7431
_journal_paper_doi               10.1021/om4009444
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C78 H75 La O9 Zn3'
_chemical_formula_weight         1491.40
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.891(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.918(5)
_cell_length_b                   22.919(9)
_cell_length_c                   12.246(4)
_cell_measurement_temperature    143(1)
_cell_volume                     3345(2)
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'phi and omega rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29590
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2738
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         29590
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+13.2179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                26551
_reflns_number_total             29590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4009444_si_002.cif
_cod_data_source_block           shelxl_S_1_La
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21     '
_cod_database_code               4082152