Facile Arene Ligand Exchange in p-Cymene Ruthenium(II) Complexes of Tertiary P-Chiral Ferrocenyl Phosphines
Popp, John; Hanf, Schirin; Hey-Hawkins, Evamarie; ACS Omega 4 (2019) 22540–; doi:10.1021/acsomega.9b03251

data_4517225
_publ_section_title
;
 Facile Arene Ligand Exchange in p-Cymene Ruthenium(II) Complexes of
 Tertiary P-Chiral Ferrocenyl Phosphines
;
_journal_issue                   27
_journal_name_full               'ACS Omega'
_journal_page_first              22540
_journal_paper_doi               10.1021/acsomega.9b03251
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C42.5 H46 Cl4 Fe O2 P Ru'
_chemical_formula_weight         918.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-08-21T11:22:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.327(2)
_cell_angle_beta                 101.504(2)
_cell_angle_gamma                110.961(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0321(2)
_cell_length_b                   12.8901(3)
_cell_length_c                   17.3984(3)
_cell_measurement_reflns_used    28748
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.245
_cell_measurement_theta_min      2.686
_cell_volume                     2051.46(8)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67517
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.159
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        'Thu Jun 30 08:38:56 2016'
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.586
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         12522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+3.4948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0
_reflns_number_gt                11003
_reflns_number_total             12522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b03251_si_004.cif
_cod_data_source_block           x2505_out
_cod_depositor_comments
'Adding full bibliography for 4517222--4517226.cif.'
_cod_original_formula_sum        'C42.50 H46 Cl4 Fe O2 P Ru'
_cod_database_code               4517225