Synthesis, structures, and properties of lantern-type dinuclear ruthenium(II,III) complexes cis-[Ru2{3,5-(CF3)2-pf}2(O2CMe)2Cl] and [Ru2{3,5-(CF3)2-pf}3(O2CMe)Cl], 3,5-(CF3)2-pf- = N,N'-bis[3,5-bis(trifluoromethyl)phenyl]formamidinate anion
Yasuko Harada; Takahisa Ikeue; Yuki Ide; Yuko Kimura; Ichiro Hiromitsu; Daisuke Yoshioka; Masahiro Mikuriya; Yusuke Kataoka; Makoto Handa; Inorganica Chimica Acta 424 (2015) 186–193; doi:

data_1518854
_publ_section_title
;
 Synthesis, structures, and properties of lantern-type dinuclear
 ruthenium(II,III) complexes cis-[Ru2{3,5-(CF3)2-pf}2(O2CMe)2Cl] and
 [Ru2{3,5-(CF3)2-pf}3(O2CMe)Cl], 3,5-(CF3)2-pf- =
 N,N'-bis[3,5-bis(trifluoromethyl)phenyl]formamidinate anion
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              186
_journal_page_last               193
_journal_volume                  424
_journal_year                    2015
_chemical_formula_sum            'C62 H44 Cl F36 N6 O3 Ru2'
_chemical_formula_weight         1842.62
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.993(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.665(3)
_cell_length_b                   16.144(2)
_cell_length_c                   24.095(4)
_cell_measurement_temperature    90(2)
_cell_volume                     6988.5(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'psi and 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.1308
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42508
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.8867
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-violet
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         16274
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                9023
_reflns_number_total             16274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2015-424-196-193-3.CIF
_cod_data_source_block           rupfoac
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        6988.7(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1518854