Sensitivity of a Strained C-C Single Bond to Charge Transfer: Redox Activity in Mononuclear and Dinuclear Ruthenium Complexes of Bis(arylimino)acenaphthene (BIAN) Ligands.
Mondal, Prasenjit; Agarwala, Hemlata; Jana, Rahul Dev; Plebst, Sebastian; Grupp, Anita; Ehret, Fabian; Mobin, Shaikh M.; Kaim, Wolfgang; Lahiri, Goutam Kumar; Inorganic chemistry 53 (2014) 7389–7403; doi:10.1021/ic500730m

data_4340327
_publ_section_title
;
 Sensitivity of a Strained C-C Single Bond to Charge Transfer: Redox
 Activity in Mononuclear and Dinuclear Ruthenium Complexes of
 Bis(arylimino)acenaphthene (BIAN) Ligands.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7389
_journal_page_last               7403
_journal_paper_doi               10.1021/ic500730m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C76 H56 Cl4 N10 O8.5 Ru2'
_chemical_formula_weight         1589.25
_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                108.718(9)
_cell_angle_beta                 101.818(9)
_cell_angle_gamma                90.234(8)
_cell_formula_units_Z            2
_cell_length_a                   14.3601(13)
_cell_length_b                   14.8626(14)
_cell_length_c                   16.8788(19)
_cell_measurement_reflns_used    2832
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.7725
_cell_measurement_theta_min      3.1458
_cell_volume                     3330.1(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1348
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22739
_diffrn_reflns_theta_full        72.93
_diffrn_reflns_theta_max         72.93
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    5.714
_exptl_absorpt_correction_T_max  0.4098
_exptl_absorpt_correction_T_min  0.2543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         12687
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+22.1122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2852
_reflns_number_gt                6049
_reflns_number_total             12687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500730m_si_008.cif
_cod_data_source_block           '[2b](ClO4)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4340327--4340333.cif.
;
_cod_original_formula_sum        'C76 H56 Cl4 N10 O8.50 Ru2'
_cod_database_code               4340327