Synthesis, X-ray Structures, and Spectroscopic and Electrochemical Properties of (μ-Oxo)bis(μ-carboxylato)diruthenium Complexes Having Six Imidazole Bases as Terminal Ligands
Chellamma Sudha; Sisir K. Mandal; Akhil R. Chakravarty; Inorganic Chemistry 37 (1998) 270–278; doi:10.1021/ic970390z

data_4322606
_publ_section_title
;
 Synthesis, X-ray Structures, and Spectroscopic and Electrochemical
 Properties of (\m-Oxo)bis(\m-carboxylato)diruthenium Complexes Having Six
 Imidazole Bases as Terminal Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              270
_journal_page_last               278
_journal_paper_doi               10.1021/ic970390z
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        synthesis
_chemical_formula_sum            'C28 H42 Cl2 N12 O13 Ru2'
_chemical_formula_weight         1027
_chemical_melting_point          ?
_chemical_name_systematic
'(mu-oxo)bis(mu-acetato)hexa(1-methylimidazole) diruthenium(III) diperchlorate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           PARSTCIF
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 90.00(0)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4.00
_cell_length_a                   7.659(3)
_cell_length_b                   22.366(3)
_cell_length_c                   23.688(2)
_cell_measurement_radiation      MoK/a
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_measurement_wavelength     0.7107
_cell_volume                     4057.8(17)
_computing_cell_refinement       local
_computing_data_collection       'ENRAF-NONIUS CAD4'
_computing_data_reduction        local
_computing_molecular_graphics    'ORTEP II'
_computing_publication_material
' PARST (Nardelli, 1983, 1995); PARSTCIF (Nardelli, 1991)'
_computing_structure_refinement  SHELX-76
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      290
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus seaaled tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .934
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.6823
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             2080.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         2669
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          -0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                2669
_reflns_number_total             3068
_reflns_threshold_expression     >2sigma(F)
_cod_data_source_file            ic970390z.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4058.(2)
_cod_original_formula_sum        'C28 H42 O13 N12 Cl2 Ru2 '
_cod_database_code               4322606