Synthesis, structure and spectroelectrochemical properties of a dinuclear ruthenium complex exhibiting a strong electronic interaction across a 1,2,4,5-tetrazine bridging ligand
Sarkar, Biprajit; Laye, Rebecca H.; Mondal, Biplab; Chakraborty, Soma; Paul, Rowena L.; Jeffery, John C.; Puranik, Vedavati G.; Ward, Michael D.; Kumar Lahiri, Goutam; Journal of the Chemical Society, Dalton Transactions  (2002) 2097–; doi:10.1039/b108296e

data_7702720
_publ_section_title
;
 Synthesis, structure and spectroelectrochemical properties of a dinuclear
 ruthenium complex exhibiting a strong electronic interaction across a
 1,2,4,5-tetrazine bridging ligand
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2097
_journal_paper_doi               10.1039/b108296e
_journal_year                    2002
_chemical_formula_sum            'C52 H50 Cl4 N16 O18 Ru2'
_chemical_formula_weight         1531.02
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_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            4
_cell_length_a                   23.861(3)
_cell_length_b                   13.452(2)
_cell_length_c                   19.238(3)
_cell_measurement_temperature    173(2)
_cell_volume                     6175.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART Area Detector'
_diffrn_measurement_method
'\w rotation with narrow frames (0.3 degrees)'
_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  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19343
_diffrn_reflns_theta_full        20.03
_diffrn_reflns_theta_max         20.03
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu
'0.746 Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.86
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.32(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         5758
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1406P)^2^+31.1737P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                4023
_reflns_number_total             5758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108296e.txt
_cod_data_source_block           Cif_for_1
_cod_original_cell_volume        6175.0(16)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7702720