Ruthenium Arene Derivatives of Chiral Ferrocene-Based P,N or P,O Ligands. Transformation of Chloro‒Alcohol into Hydrido‒Carbonyl Complexes
Torres, Javier; Sepúlveda, Francisco; Carrión, M. Carmen; Jalón, Félix A.; Manzano, Blanca R.; Rodríguez, Ana M.; Zirakzadeh, Afrooz; Weissensteiner, Walter; Mucientes, Antonio E.; Peña, M. Angeles de la; Organometallics 30 (2011) 3490–; doi:10.1021/om1008132

data_4063671
_publ_section_title
;
 Ruthenium Arene Derivatives of Chiral Ferrocene-Based P,N or P,O Ligands.
 Transformation of Chloro--Alcohol into Hydrido--Carbonyl Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3490
_journal_paper_doi               10.1021/om1008132
_journal_volume                  30
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C31 H32 Cl Fe N P Ru, C24 H20 B'
_chemical_formula_sum            'C55 H52 B Cl Fe N P Ru'
_chemical_formula_weight         961.13
_chemical_name_systematic
;
 ?
;
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1896(7)
_cell_length_b                   13.6623(8)
_cell_length_c                   29.1518(18)
_cell_measurement_reflns_used    2026
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      15.866
_cell_measurement_theta_min      2.295
_cell_volume                     4456.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCd area detector'
_diffrn_measurement_method       'omega 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  0.0916
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0840P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                4350
_reflns_number_total             7655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1008132_si_002.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4063671