Diruthenium Complexes [{(acac)2RuIII}2(μ-OC2H5)2], [{(acac)2RuIII}2(μ-L)](ClO4)2, and [{(bpy)2RuII}2(μ-L)](ClO4)4 [L = (NC5H4)2-N-C6H4-N-(NC5H4)2, acac = Acetylacetonate, and bpy = 2,2'-Bipyridine]. Synthesis, Structure, Magnetic, Spectral, and Photophysical Aspects
Sanjib Kar; Nripen Chanda; Shaikh M. Mobin; Anindya Datta; Francisco A. Urbanos; Vedavati G. Puranik; Reyes Jimenez-Aparicio; Goutam Kumar Lahiri; Inorganic Chemistry 43 (2004) 4911–4920; doi:10.1021/ic0498900

data_4311463
_publ_section_title
;
 Diruthenium Complexes [{(acac)2RuIII}2(\m-OC2H5)2],
 [{(acac)2RuIII}2(\m-L)](ClO4)2, and [{(bpy)2RuII}2(\m-L)](ClO4)4 [L =
 (NC5H4)2-N-C6H4-N-(NC5H4)2, acac = Acetylacetonate, and bpy =
 2,2'-Bipyridine]. Synthesis, Structure, Magnetic, Spectral, and
 Photophysical Aspects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4911
_journal_page_last               4920
_journal_paper_doi               10.1021/ic0498900
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C26 H20 N6'
_chemical_formula_weight         416.48
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(9)
_cell_angle_beta                 105.200(7)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            8
_cell_length_a                   26.665(2)
_cell_length_b                   10.1990(13)
_cell_length_c                   16.3230(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.8900
_cell_measurement_theta_min      5.8300
_cell_volume                     4283.8(8)
_computing_cell_refinement       'Argus (Nonius, MACH3 software)'
_computing_data_collection       'Argus (Nonius, MACH3 software)'
_computing_data_reduction        'Maxus (Nonius software)'
_computing_molecular_graphics    Ortep
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.318
_diffrn_measured_fraction_theta_max 0.318
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2546
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        '<6% '
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
psi-scan (North, Philips & Mathews, 1968)
;
_exptl_crystal_colour            Light_Grey
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular_Plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                1369
_reflns_number_total             2546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0498900si20040128_102655.cif
_cod_data_source_block           max
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4311463