Syntheses and Vibrational Circular Dichroism Spectra of the Complete Series of [Ru((-)- or (+)-tfac)n(acac)3-n] (n= 0 ~ 3, tfac = 3-Trifluoroacetylcamphorato and acac = Acetylacetonato)
Hisako Sato; Yukie Mori; Yutaka Fukuda; Akihiko Yamagishi; Inorganic Chemistry 48 (2009) 4354–4361; doi:10.1021/ic801971p

data_4302109
_publ_contact_author_address
;
Department of Chemistry, Ochanomizu University
2-1-1 Otsuka, Bunkyo-ku, Tokto, 112-8610, Japan
;
_publ_contact_author_email       yamagishi.akihiko@ocha.ac.jp
_publ_contact_author_fax         +81-3-5978-5575
_publ_contact_author_name        'Akihiko Yamagishi'
_publ_contact_author_phone       +81-3-5978-5575
_publ_section_title
;
Syntheses and Vibrational Circular Dichroism Spectra of the Complete Series
of [Ru((-)- or (+)-tfac)n(acac)3-n] (n= 0 ~ 3, tfac =
3-Trifluoroacetylcamphorato and acac = Acetylacetonato)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4354
_journal_page_last               4361
_journal_paper_doi               10.1021/ic801971p
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration syn
_chemical_compound_source        laboratory
_chemical_formula_moiety         'C29 H35 F6 O6 Ru'
_chemical_formula_sum            'C29 H35 F6 O6 Ru'
_chemical_formula_weight         694.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-10-21T19:43:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.280(8)
_cell_length_b                   8.913(4)
_cell_length_c                   20.210(9)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      9.2
_cell_measurement_wavelength     0.71073
_cell_volume                     3343(3)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        MaXus
_computing_molecular_graphics    ORTEP32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 counter
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'MacScience M03XHF'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '2theta-omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_av_unetI/netI     0.1979
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5517
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.71
_diffrn_source                   MoK|a
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(15)
_refine_ls_extinction_coef       0.0006(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+44.1056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2482
_refine_ls_wR_factor_ref         0.2544
_reflns_number_gt                2659
_reflns_number_total             2996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801971p_si_001.cif
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      'I 2 '
_cod_database_code               4302109