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_4063672
_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_formula_moiety         'C34 H36 Fe O P Ru, C24 H20 B'
_chemical_formula_sum            'C58 H56 B Fe O P Ru'
_chemical_formula_weight         967.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 113.286(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5030(5)
_cell_length_b                   12.2970(4)
_cell_length_c                   15.1030(6)
_cell_measurement_reflns_used    1992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.389
_cell_measurement_theta_min      2.213
_cell_volume                     2303.52(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8743
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8875
_exptl_absorpt_correction_T_min  0.8295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.490(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8743
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0223P)^2^+0.5394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                7727
_reflns_number_total             8743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1008132_si_002.cif
_cod_data_source_block           7BPh4
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4063672