Strong metal-metal coupling in mixed-valent intermediates [Cl(L)Ru(μ-tppz)Ru(L)Cl]+, L = β-diketonato ligands, tppz = 2,3,5,6-tetrakis(2-pyridyl)pyrazine.
Kundu, Tanaya; Schweinfurth, David; Sarkar, Biprajit; Mondal, Tapan Kumar; Fiedler, Jan; Mobin, Shaikh M.; Puranik, Vedavati G.; Kaim, Wolfgang; Lahiri, Goutam Kumar; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13429–13440; doi:10.1039/c2dt31763j

data_7029982
_publ_section_title
;
 Strong metal-metal coupling in mixed-valent intermediates
 [Cl(L)Ru(\m-tppz)Ru(L)Cl]+, L = \b-diketonato ligands, tppz =
 2,3,5,6-tetrakis(2-pyridyl)pyrazine.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13429
_journal_page_last               13440
_journal_paper_doi               10.1039/c2dt31763j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C38 H38 Cl2 N6 O4 Ru2.CH2Cl2.CH3CH2OH.2H2O'
_chemical_formula_sum            'C41 H50 Cl4 N6 O7 Ru2'
_chemical_formula_weight         1082.81
_chemical_name_common            'ruthenium complexes'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.566(7)
_cell_angle_beta                 95.731(6)
_cell_angle_gamma                106.692(7)
_cell_formula_units_Z            2
_cell_length_a                   12.810(1)
_cell_length_b                   13.387(1)
_cell_length_c                   14.811(1)
_cell_measurement_reflns_used    6908
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.8137
_cell_measurement_theta_min      3.2956
_cell_volume                     2270.5(3)
_computing_cell_refinement       'CrysAlisPro,Oxford,Version 1.171.33.42'
_computing_data_collection       'CrysAlisPro,Oxford,Version 1.171.33.42'
_computing_data_reduction        'CrysAlisPro,Oxford,Version 1.171.33.42'
_computing_molecular_graphics    'Bruker SHELXTL and PLATON'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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  'CrysAlisPro, Oxford Diffraction'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17236
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.8469
_exptl_absorpt_correction_T_min  0.7759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7978
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                5743
_reflns_number_total             7978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31763j.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2270.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029982