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_7021185
_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         'C55 H36 Br N11 Ru, 2(F6 P)'
_chemical_formula_sum            'C55 H36 Br F12 N11 P2 Ru'
_chemical_formula_weight         1321.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.121(8)
_cell_angle_beta                 98.105(8)
_cell_angle_gamma                93.990(8)
_cell_formula_units_Z            2
_cell_length_a                   9.2589(12)
_cell_length_b                   14.846(3)
_cell_length_c                   21.138(4)
_cell_measurement_reflns_used    5465
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.25
_cell_measurement_theta_min      3.22
_cell_volume                     2713.9(8)
_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      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_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  0.087
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29410
_diffrn_reflns_theta_full        54.61
_diffrn_reflns_theta_max         54.61
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    4.562
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.052
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.0030(5)
_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   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5922
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.2151
_refine_ls_R_factor_gt           0.1662
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1718P)^2^+68.3389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3996
_refine_ls_wR_factor_ref         0.4348
_reflns_number_gt                3960
_reflns_number_total             5922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt32781g.txt
_cod_data_source_block           mper22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 (100
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 (176
times).

'_geom_torsion_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 (220 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        2713.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021185