Understanding the redox properties of dinuclear ruthenium(II) complexes by a joint experimental and theoretical analysis.
Santoni, Marie-Pierre; Nastasi, Francesco; Campagna, Sebastiano; Hanan, Garry S; Hasenknopf, Bernold; Ciofini, Ilaria; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5281–5291; doi:10.1039/c3dt32781g

data_7021186
_publ_section_title
;
 Understanding the redox properties of dinuclear ruthenium(II) complexes
 by a joint experimental and theoretical analysis.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5281
_journal_page_last               5291
_journal_paper_doi               10.1039/c3dt32781g
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C74 H48 Br2 N16 Ru2'
_chemical_formula_sum            'C74 H48 Br2 N16 Ru2'
_chemical_formula_weight         1523.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 101.399(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7303(8)
_cell_length_b                   47.169(4)
_cell_length_c                   11.5648(11)
_cell_measurement_reflns_used    5494
_cell_measurement_temperature    150
_cell_measurement_theta_max      57.11
_cell_measurement_theta_min      4.01
_cell_volume                     4668.4(7)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24576
_diffrn_reflns_theta_full        57.10
_diffrn_reflns_theta_max         57.10
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.944
_exptl_absorpt_correction_T_max  0.8884
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
Attempts to model disordered solvent and anions molecules
were unsuccessful. PLATON/SQUEEZE was used to correct
the data for the presence of the disordered solvent and anion.
A potential solvent volume of 1924.7 \%A^3^,
41.2 % of the total unit-cell volume, was found.
588 electrons per unit cell worth of scattering were located
in the void. The reported structure is based on the
PLATON/SQUEEZE corrected data. The actual solvent content is
unknown, so several quantities calculated like empirical formula, density,
absorption coefficient, F(000) etc. may be incorrect.
Ref: Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201.
;
_refine_diff_density_max         2.198
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.00109(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         6125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.1076
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2875
_refine_ls_wR_factor_ref         0.3049
_reflns_number_gt                3911
_reflns_number_total             6125
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt32781g.txt
_cod_data_source_block           mper24
_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 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (59
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (98 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 7021185--7021186.cif.
;
_cod_original_cell_volume        4668.5(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7021186