Ruthenium Complexes of Phosphino-Substituted Ferrocenyloxazolines in the Asymmetric Hydrogenation and Transfer Hydrogenation of Ketones: A Comparison
Zirakzadeh, Afrooz; Schuecker, Raffael; Gorgas, Nikolaus; Mereiter, Kurt; Spindler, Felix; Weissensteiner, Walter; Organometallics 31 (2012) 4241–; doi:10.1021/om300188g

data_4078444
_publ_section_title
;
 Ruthenium Complexes of Phosphino-Substituted Ferrocenyloxazolines in the
 Asymmetric Hydrogenation and Transfer Hydrogenation of Ketones: A
 Comparison
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4241
_journal_paper_doi               10.1021/om300188g
_journal_volume                  31
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C50 H50 Cl2 Fe N2 O P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C51 H52 Cl4 Fe N2 O P2 Ru'
_chemical_formula_weight         1069.61
_chemical_name_common            'RRR50-1605 (R,R~Ox~,R~Fc~)-22.CH2Cl2'
_chemical_name_systematic
; 
Dichloro(acetonitrile)[(4R,1'R,R~Fc~))-2-[4,5-dihydro-4-(1-methylethyl)
oxazol-2-yl-\kN)-1-[1-(diphenylphosphino)ethyl-\kP]-ferrocene]
triphenylphosphine ruthenium dichloromethane solvate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.215(4)
_cell_angle_beta                 96.050(4)
_cell_angle_gamma                115.719(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0952(6)
_cell_length_b                   11.0657(6)
_cell_length_c                   12.6518(12)
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.26
_cell_volume                     1188.96(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36346
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.451
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), 6645 Friedel pairs.'
_refine_ls_abs_structure_Flack   -0.012(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         13554
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.6292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                13243
_reflns_number_total             13554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300188g_si_002.cif
_cod_data_source_block           RRR50-1605
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1188.96(15)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4078444