Bis(acetylacetonato)bis(pyrazolato)ruthenate(iii) as a redox-active scorpionate ligand.
Yoshida, Jun; Sugawara, Keisuke; Yuge, Hidetaka; Okabayashi, Jun; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16066–16073; doi:10.1039/c4dt02331e

data_7032216
_publ_section_title
;
 Bis(acetylacetonato)bis(pyrazolato)ruthenate(iii) as a redox-active
 scorpionate ligand.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16066
_journal_page_last               16073
_journal_paper_doi               10.1039/c4dt02331e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C32 H40 N8 O8 Ru2 Zn, C6H6'
_chemical_formula_sum            'C38 H46 N8 O8 Ru2 Zn'
_chemical_formula_weight         1010.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.841(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4786(11)
_cell_length_b                   16.651(2)
_cell_length_c                   15.444(2)
_cell_measurement_reflns_used    4805
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.675
_cell_measurement_theta_min      2.4464
_cell_volume                     2177.7(5)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.10.0.0'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0487
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24846
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         9839
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                7054
_reflns_number_total             9839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02331e2.cif
_cod_data_source_block           RuZnRu
_cod_depositor_comments
'Adding full bibliography for 7032214--7032217.cif.'
_cod_original_cell_volume        2177.6(5)
_cod_database_code               7032216