Tetra-μ-acetamidato-κ^4^<i>N</i>:<i>O</i>;κ^4^<i>O</i>:<i>N</i>-bis[aquaruthenium(II,III)]<i>(Ru{—</i>Ru)} tetraphenylborate monohydrate
Fuma, Yasuhiro; Ebihara, Masahiro; Acta Crystallographica Section E 62 (2006) m2808–m2810; doi:10.1107/S1600536806039560

data_2211091
_publ_section_title
;Tetra-\m-acetamidato-\k^4^<i>N</i>:<i>O</i>;\k^4^<i>O</i>:<i>N</i>-bis[aquaruthenium(II,III)]<i>(Ru{---</i>Ru)}
 tetraphenylborate monohydrate
;
_journal_coeditor_code           KP2036
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2808
_journal_page_last               m2810
_journal_paper_doi               10.1107/S1600536806039560
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru2 (C2 H4 N O)4 (H2 O)2] C24 H20 B , H2 O'
_chemical_formula_moiety         'C8 H20 N4 O6 Ru2 + , C24 H20 B - , H2 O'
_chemical_formula_sum            'C32 H42 B N4 O7 Ru2'
_chemical_formula_weight         807.65
_chemical_name_systematic
;
Tetra-\m-acetamidato-\k^4^N,O;\k^4^O,N-bis[aquaruthenium(II,III)](Ru---Ru)
tetraphenylborate monohydrate
;
_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           SHELXL97
_cell_angle_alpha                77.739(6)
_cell_angle_beta                 84.236(8)
_cell_angle_gamma                75.068(7)
_cell_formula_units_Z            2
_cell_length_a                   9.562(2)
_cell_length_b                   13.554(3)
_cell_length_c                   13.848(3)
_cell_measurement_reflns_used    5667
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1692.6(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2001)
;
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and TEXSAN'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13834
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.7335
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0182P)^2^+1.827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                6970
_reflns_number_total             7680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2036.cif
_cod_data_source_block           I
_cod_database_code               2211091