Reactivity of the Chiral Metallic Brønsted Acid [(η6-p-MeC6H4iPr)Ru(κ3P,O,O′-POH)][SbF6]2(POH= (SC1,RC2)-Ph2PC(Ph)HC(OH)HCH2OMe) toward Aldimines
Pardo, Pilar; Carmona, Daniel; Lamata, Pilar; Rodr\?íguez, Ricardo; Lahoz, Fernando J.; Garc\?ía-Orduña, Pilar; Oro, Luis A.; Organometallics 33 (2014) 6927–; doi:10.1021/om501018r

data_4084843
_publ_section_title
;
 Reactivity of the Chiral Metallic Br\/onsted Acid
 [(\h6-p-MeC6H4iPr)Ru(\k3P,O,O&#x2032;-POH)][SbF6]2(POH=
 (SC1,RC2)-Ph2PC(Ph)HC(OH)HCH2OMe) toward Aldimines
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6927
_journal_paper_doi               10.1021/om501018r
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C38 H41 N O2 P Ru, F6 Sb, C H2 Cl2, H2 O'
_chemical_formula_sum            'C39 H45 Cl2 F6 N O3 P Ru Sb'
_chemical_formula_weight         1014.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.749(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2729(5)
_cell_length_b                   16.6169(8)
_cell_length_c                   25.1147(12)
_cell_measurement_reflns_used    9145
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.823
_cell_measurement_theta_min      2.355
_cell_volume                     4225.3(4)
_computing_cell_refinement
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX CCD system'
_diffrn_measurement_method       'narrow \w frames'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            72100
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.8461
_exptl_absorpt_correction_T_min  0.7782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.158
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9971
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+16.9932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                9301
_reflns_number_total             9971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501018r_si_001.cif
_cod_data_source_block           cmpnd_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4084843--4084844.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4084843