[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_4112451
_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         'C50 H19 Cl2 F20 I O2 P2 Ru'
_chemical_formula_sum            'C50 H19 Cl2 F20 I O2 P2 Ru'
_chemical_formula_weight         1392.5
_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             1998-04-30
_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                   13.0380(10)
_cell_length_b                   16.8120(10)
_cell_length_c                   22.199(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      22.5
_cell_volume                     4865.9(6)
_computing_cell_refinement       xtal_latcon
_computing_data_collection       Stoe_Stadi-4
_computing_data_reduction        xtal_REFCAL_LSABS__SORTRF
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    Multan-87
_diffrn_measurement_device_type  Stoe_Stadi-4_4-circle_diffractometer
_diffrn_measurement_method       \w-2\q_scans
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .04
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            6880
_diffrn_reflns_theta_full        54.34
_diffrn_reflns_theta_max         54.34
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  45
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.318
_exptl_absorpt_correction_T_max  .37774
_exptl_absorpt_correction_T_min  .089535
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'xtal_lsabs (Flack & al. 1992)'
_exptl_crystal_colour            yellow_orange
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .10
_refine_diff_density_max         .672
_refine_diff_density_min         -.779
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   .00(1)
_refine_ls_extinction_coef       1630(304)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     705
_refine_ls_number_reflns         5272
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .00069
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .042
_reflns_Friedel_coverage         .889
_reflns_number_gt                5272
_reflns_number_total             5979
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            ja0374123si20040224_094211.cif
_cod_data_source_block           UDAN
_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        4865.9(7)
_cod_database_code               4112451