A Combined Experimental and DFT/TD-DFT Investigation of Structural, Electronic, and Cation-Induced Switching of Photophysical Properties of Bimetallic Ru(II) and Os(II) Complexes Derived from Imidazole-4,5-Dicarboxylic Acid and 2,2'-Bipyridine
Shyamal Das; Srikanta Karmakar; Debasish Saha; Sujoy Baitalik; Inorganic Chemistry 52 (2013) 6860–6879; doi:10.1021/ic302566p

data_4335164
_publ_section_title
;
 A Combined Experimental and DFT/TD-DFT Investigation of Structural,
 Electronic, and Cation-Induced Switching of Photophysical Properties of
 Bimetallic Ru(II) and Os(II) Complexes Derived from
 Imidazole-4,5-Dicarboxylic Acid and 2,2'-Bipyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6860
_journal_page_last               6879
_journal_paper_doi               10.1021/ic302566p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C45 H33 Cl N10 O10 Os2'
_chemical_formula_weight         1289.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.7509(9)
_cell_length_b                   14.9598(5)
_cell_length_c                   24.9847(8)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.89
_cell_measurement_theta_min      2.16
_cell_volume                     10746.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            136360
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    4.834
_exptl_absorpt_correction_T_max  0.9139
_exptl_absorpt_correction_T_min  0.8721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       diamond
_exptl_crystal_F_000             4976
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_platon_squeeze_details
;
;
_refine_diff_density_max         3.193
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         18739
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0540
_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^)+(0.1320P)^2^+0.2859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                13229
_reflns_number_total             18739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302566p_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4335164