Carboxylate Tolerance of the Redox-Active Platform [Ru(μ-tppz)Ru]n, where tppz = 2,3,5,6-Tetrakis(2-pyridyl)pyrazine, in the Electron-Transfer Series [(L)ClRu(μ-tppz)RuCl(L)]n,n= 2+, +, 0, -, 2-, with 2-Picolinato, Quinaldato, and 8-Quinolinecarboxylato Ligands (L-)
Tanaya Kundu; Biprajit Sarkar; Tapan Kumar Mondal; Jan Fiedler; Shaikh M. Mobin; Wolfgang Kaim; Goutam Kumar Lahiri; Inorganic Chemistry 49 (2010) 6565–6574; doi:10.1021/ic100500p

data_4316054
_publ_section_title
;
 Carboxylate Tolerance of the Redox-Active Platform [Ru(\m-tppz)Ru]n,
 where tppz = 2,3,5,6-Tetrakis(2-pyridyl)pyrazine, in the
 Electron-Transfer Series [(L)ClRu(\m-tppz)RuCl(L)]n,n= 2+, +, 0, -, 2-,
 with 2-Picolinato, Quinaldato, and 8-Quinolinecarboxylato Ligands (L-)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6565
_journal_page_last               6574
_journal_paper_doi               10.1021/ic100500p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C51 H28 Cl2 N8 O8 Ru2'
_chemical_formula_weight         1153.85
_chemical_name_systematic
;
 ?
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.031(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9787(11)
_cell_length_b                   15.8256(14)
_cell_length_c                   27.455(3)
_cell_measurement_reflns_used    3095
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3935
_cell_measurement_theta_min      2.9663
_cell_volume                     4723.4(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1055
_diffrn_reflns_av_sigmaI/netI    0.1619
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38445
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.8470
_exptl_absorpt_correction_T_min  0.7741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8297
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.385
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+19.1268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2102
_reflns_number_gt                4520
_reflns_number_total             8297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100500p_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316054