[CpRu((R)-Binop-F)(H2O)][SbF6], a New Fluxional Chiral Lewis Acid Catalyst: Synthesis, Dynamic NMR, Asymmetric Catalysis, and Theoretical Studies
Valérie Alezra; Gérald Bernardinelli; Clémence Corminboeuf; Urban Frey; E. Peter Kündig; André E. Merbach; Christophe M. Saudan; Florian Viton; Jacques Weber; Journal of the American Chemical Society 126 (2004) 4843–4853; doi:10.1021/ja0374123

data_4112452
_publ_contact_author
;
     Dr Gerald Bernardinelli
     Laboratoire de Cristallographie
     Universite de Geneve
     24, quai E. Ansermet
     CH - 1211 Geneve 4
     Switzerland
;
_publ_contact_author_email       gerald.bernardinelli@cryst.unige.ch
_publ_contact_author_fax         '41 (22) 702 61 08'
_publ_contact_author_phone       '41 (22) 702 62 02'
_publ_section_title
;
 [CpRu((R)-Binop-F)(H2O)][SbF6], a New Fluxional Chiral Lewis Acid
 Catalyst: Synthesis, Dynamic NMR, Asymmetric Catalysis, and Theoretical
 Studies
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4843
_journal_page_last               4853
_journal_paper_doi               10.1021/ja0374123
_journal_volume                  126
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C56 H33 F26 O4 P2 Ru Sb'
_chemical_formula_sum            'C56 H33 F26 O4 P2 Ru Sb'
_chemical_formula_weight         1548.6
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2001-07-11
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2003-06-25
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.4024(7)
_cell_length_b                   19.3137(10)
_cell_length_c                   24.1839(15)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.95
_cell_volume                     6260.0(6)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .069
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            78798
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .844
_exptl_absorpt_correction_T_max  .8942
_exptl_absorpt_correction_T_min  .8199
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .16
_refine_diff_density_max         1.466
_refine_diff_density_min         -.775
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.62
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     807
_refine_ls_number_reflns         8437
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .0036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0004(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .047
_reflns_Friedel_coverage         1.0
_reflns_number_gt                7103
_reflns_number_total             12186
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            ja0374123si20040224_094300.cif
_cod_data_source_block           TONF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' 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 
;
_cod_original_cell_volume        6260.0(7)
_cod_database_code               4112452