Synthesis, structure, and electrochemical characterization of a mixed-ligand diruthenium(III,II) complex with an unusual arrangement of the bridging ligands.
Ngubane, Siyabonga; Kadish, Karl M.; Bear, John L.; Van Caemelbecke, Eric; Thuriere, Antoine; Ramirez, Kevin P.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 3571–3580; doi:10.1039/c2dt32715e

data_7022473
_publ_section_title
;
 Synthesis, structure, and electrochemical characterization of a
 mixed-ligand diruthenium(III,II) complex with an unusual arrangement of
 the bridging ligands.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3571
_journal_page_last               3580
_journal_paper_doi               10.1039/c2dt32715e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C44 H48 Cl N6 O2 Ru2, C2 H6 O'
_chemical_formula_sum            'C46 H54 Cl N6 O3 Ru2'
_chemical_formula_weight         976.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1363(8)
_cell_length_b                   14.0416(7)
_cell_length_c                   20.7216(10)
_cell_measurement_reflns_used    8016
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.67
_cell_volume                     4404.1(4)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22652
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7444
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL v6.12'
_exptl_crystal_colour            'Dark blue-green'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat column'
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+3.5544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                2995
_reflns_number_total             4366
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            c2dt32715e.txt
_cod_data_source_block           k1224
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7022473