Synthesis and Characterization of New (η5-Cyclopentadienyl)dicarbonylruthenium(II) Amine Complexes: Their Application as Homogeneous Catalysts in Styrene Oxidation
Nyawade, Eunice A.; Friedrich, Holger B.; Omondi, Bernard; Mpungose, Philani; Organometallics 34 (2015) 4922–; doi:10.1021/acs.organomet.5b00564

data_1540022
_publ_section_title
;
 Synthesis and Characterization of New
 (\h5-Cyclopentadienyl)dicarbonylruthenium(II) Amine Complexes: Their
 Application as Homogeneous Catalysts in Styrene Oxidation
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4922
_journal_paper_doi               10.1021/acs.organomet.5b00564
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C14 H14 N O2 Ru, B F4'
_chemical_formula_sum            'C14 H14 B F4 N O2 Ru'
_chemical_formula_weight         416.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.2360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4488(3)
_cell_length_b                   9.7788(4)
_cell_length_c                   31.7901(11)
_cell_measurement_reflns_used    40725
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      1.98
_cell_volume                     3206.1(2)
_computing_cell_refinement       'SAINT-plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart ApexII 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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            40725
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.8698
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0176P)^2^+3.8350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                7602
_reflns_number_total             8054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00564_si_002.cif
_cod_data_source_block           13bo_hbf_ne6_0m
_cod_depositor_comments
'Adding full bibliography for 1540021--1540022.cif.'
_cod_original_cell_volume        3206.10(19)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1540022