Valence structures of the diastereomeric complexes meso- and rac-[Ru2(acac)4(μ-Q)]n (n = 2−, 1−, 0, 1+, 2+) with the multiple quinonoid bridging ligand Q = 1,2,4,5-tetraimino-3,6-diketocyclohexane
Kumbhakar, Doyel; Sarkar, Biprajit; Das, Amit; Das, Atanu Kumar; Mobin, Shaikh M.; Fiedler, Jan; Kaim, Wolfgang; Lahiri, Goutam Kumar; Dalton Transactions  (2009) 9645–9652; doi:10.1039/b906900c

data_7002738
_publ_section_title
;
 Valence structures of the diastereomeric complexes meso- and
 rac-[Ru2(acac)4(\m-Q)]n (n = 2&#x2212;, 1&#x2212;, 0, 1+, 2+) with the
 multiple quinonoid bridging ligand Q =
 1,2,4,5-tetraimino-3,6-diketocyclohexane
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9645
_journal_page_last               9652
_journal_paper_doi               10.1039/b906900c
_journal_year                    2009
_chemical_formula_sum            'C26 H32 N4 O12 Ru2'
_chemical_formula_weight         794.70
_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                77.566(3)
_cell_angle_beta                 85.492(8)
_cell_angle_gamma                89.57(3)
_cell_formula_units_Z            2
_cell_length_a                   7.762(3)
_cell_length_b                   14.41(2)
_cell_length_c                   14.4522(13)
_cell_measurement_reflns_used    1152
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7368
_cell_measurement_theta_min      3.0763
_cell_volume                     1574(2)
_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 0.991
_diffrn_measured_fraction_theta_max 0.979
_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  0.1577
_diffrn_reflns_av_sigmaI/netI    0.2390
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15769
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_correction_T_min  0.7984
_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    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         14.325
_refine_diff_density_min         -2.656
_refine_diff_density_rms         0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.484
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         8970
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.463
_refine_ls_R_factor_all          0.3239
_refine_ls_R_factor_gt           0.2411
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4924
_refine_ls_wR_factor_ref         0.5299
_reflns_number_gt                4532
_reflns_number_total             8970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906900c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7002738