Synthesis, structure and electrochemistry of ruthenium(II) and (III) mono- and bis-oxalato complexes
Elnajjar, Fawzia O.; Wang, Ruiyao; Aquino, Manuel A.S.; Inorganica Chimica Acta 502 (2020) 119388–; doi:10.1016/j.ica.2019.119388

data_1565448
_publ_section_title
;
 Synthesis, structure and electrochemistry of ruthenium(II) and (III)
 mono- and bis-oxalato complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119388
_journal_paper_doi               10.1016/j.ica.2019.119388
_journal_volume                  502
_journal_year                    2020
_chemical_formula_sum            'C19 H20.93 N3 O10.47 Ru'
_chemical_formula_weight         559.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.6480(10)
_cell_angle_beta                 83.9880(10)
_cell_angle_gamma                86.2610(10)
_cell_formula_units_Z            2
_cell_length_a                   9.45730(10)
_cell_length_b                   10.78660(10)
_cell_length_c                   11.48370(10)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.16
_cell_measurement_theta_min      2.42
_cell_volume                     1148.161(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10528
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.8076
_exptl_absorpt_correction_T_min  0.7808
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             567
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4501
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0266P)^2^+0.6051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                4308
_reflns_number_total             4501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-502-119388.cif
_cod_data_source_block           ma03
_cod_original_cell_volume        1148.162(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1565448