Effect of axial ligands on the spectroscopic and electrochemical properties of diruthenium compounds.
Manowong, Machima; Han, Baocheng; McAloon, Thomas R.; Shao, Jianguo; Guzei, Ilia A.; Ngubane, Siyabonga; Van Caemelbecke, Eric; Bear, John L.; Kadish, Karl M.; Inorganic chemistry 53 (2014) 7416–7428; doi:10.1021/ic5007605

data_4340438
_publ_section_title
;
 Effect of axial ligands on the spectroscopic and electrochemical
 properties of diruthenium compounds.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7416
_journal_page_last               7428
_journal_paper_doi               10.1021/ic5007605
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C76.20 H59.33 N8.01 O Ru2'
_chemical_formula_sum            'C76.2 H59.33 N8.01 O Ru2'
_chemical_formula_weight         1305.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           116
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      116
_symmetry_space_group_name_Hall  'P -4 -2c'
_symmetry_space_group_name_H-M   'P -4 c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            13.62
_cell_length_a                   24.540(8)
_cell_length_b                   24.540(8)
_cell_length_c                   40.500(13)
_cell_measurement_temperature    100(2)
_cell_volume                     24390(14)
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.50\% \w and 0.5 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24017
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         72.61
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_T_max  0.6600
_exptl_absorpt_correction_T_min  0.2987
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9104
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         24017
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0407P)^2^+55.5329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                22440
_reflns_number_total             24017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5007605_si_001.cif
_cod_data_source_block           han07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340437--4340438.cif.
;
_cod_original_cell_volume        24389(14)
_cod_original_sg_symbol_Hall     'P -4 -2c    '
_cod_original_sg_symbol_H-M      'P -4 c 2    '
_cod_original_formula_sum        'C76.20 H59.33 N8.01 O Ru2'
_cod_database_code               4340438