Redox-Rich Spin-Spin-Coupled Semiquinoneruthenium Dimers with Intense Near-IR Absorption
Tanaya Kundu; Biprajit Sarkar; Tapan Kumar Mondal; Shaikh M. Mobin; Francisco A. Urbanos; Jan Fiedler; Reyes Jiménez-Aparicio; Wolfgang Kaim; Goutam Kumar Lahiri; Inorganic Chemistry 50 (2011) 4753–4763; doi:10.1021/ic102280q

data_4325158
_publ_section_title
;
 Redox-Rich Spin-Spin-Coupled Semiquinoneruthenium Dimers with Intense
 Near-IR Absorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4753
_journal_page_last               4763
_journal_paper_doi               10.1021/ic102280q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C53 H58 Cl4 N6 O5.25 Ru2'
_chemical_formula_weight         1206.99
_chemical_name_systematic
;
 ?
;
_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                90.00
_cell_angle_beta                 102.241(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.1908(7)
_cell_length_b                   12.1729(2)
_cell_length_c                   21.9408(4)
_cell_measurement_reflns_used    17938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.8192
_cell_measurement_theta_min      2.9194
_cell_volume                     11273.3(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40052
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.9059
_exptl_absorpt_correction_T_min  0.8418
_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            orange
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0712
_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^)+(0.0674P)^2^+149.2757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                7432
_reflns_number_total             9891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102280q_si_001.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4325158