Synthesis, structure, redox activity and spectroscopic properties of ruthenium(II) complexes with 3,5-bis(benzothiazol-2-yl)pyrazole, 3,5-bis(benzimidazol-2-yl)pyrazole and 2,2′-bipyridine as co-ligands
Baitalik, Sujoy; Flörke, Ulrich; Nag, Kamalaksha; Journal of the Chemical Society, Dalton Transactions  (1999) 719–; doi:10.1039/a806989a

data_7027111
_publ_section_title
;
 Synthesis, structure, redox activity and spectroscopic properties of
 ruthenium(II) complexes with 3,5-bis(benzothiazol-2-yl)pyrazole,
 3,5-bis(benzimidazol-2-yl)pyrazole and 2,2&#x2032;-bipyridine as
 co-ligands
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              719
_journal_paper_doi               10.1039/a806989a
_journal_year                    1999
_chemical_formula_sum            'C57 H43 Cl3 N12 O13 Ru2 S2'
_chemical_formula_weight         1476.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.489(5)
_cell_length_b                   41.653(20)
_cell_length_c                   13.086(4)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     6260(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       omega-2theta
_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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.1225
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14691
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         14137
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.2109
_refine_ls_R_factor_gt           0.1073
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2883
_refine_ls_wR_factor_ref         0.3827
_reflns_number_observed          5022
_reflns_number_total             14137
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            806989asup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6259.9(45)
_cod_original_sg_symbol_H-M      ' P 2(1)/c'
_cod_database_code               7027111