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_4084844
_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_absolute_configuration rmad
_chemical_formula_moiety         'C32 H36 O2 P Ru, 2(F6 Sb), C6 H8 N'
_chemical_formula_sum            'C38 H44 F12 N O2 P Ru Sb2'
_chemical_formula_weight         1150.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 94.993(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.518(3)
_cell_length_b                   10.8722(11)
_cell_length_c                   12.9904(14)
_cell_measurement_reflns_used    19174
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.300
_cell_measurement_theta_min      2.505
_cell_volume                     4153.1(7)
_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 0.990
_diffrn_measured_fraction_theta_max 0.927
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19172
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.                    
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9403
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+25.5146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                7270
_reflns_number_total             9403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501018r_si_001.cif
_cod_data_source_block           cmpnd_4
_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      'C 2'
_cod_database_code               4084844