Multiply Bonded Metal(II) Acetate (Rhodium, Ruthenium, and Molybdenum) Complexes with the trans-1,2-Bis(N-methylimidazol-2-yl)ethylene Ligand.
Fritsch, Nico; Wick, Christian R.; Waidmann, Thomas; Dral, Pavlo O.; Tucher, Johannes; Heinemann, Frank W.; Shubina, Tatyana E.; Clark, Timothy; Burzlaff, Nicolai; Inorganic chemistry  (2014) 141113134903008–; doi:10.1021/ic501435a

data_4341612
_publ_section_title
;
 Multiply Bonded Metal(II) Acetate (Rhodium, Ruthenium, and Molybdenum)
 Complexes with the trans-1,2-Bis(N-methylimidazol-2-yl)ethylene Ligand.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141113134903008
_journal_paper_doi               10.1021/ic501435a
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C9 H12 N2 O4 Ru, 0.5(C4 H8 O)'
_chemical_formula_sum            'C11 H16 N2 O4.5 Ru'
_chemical_formula_weight         349.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2014-04-10T17:05:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.369(12)
_cell_angle_beta                 107.452(7)
_cell_angle_gamma                93.312(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2774(8)
_cell_length_b                   8.3739(17)
_cell_length_c                   10.5985(11)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_measurement_wavelength     0.71073
_cell_volume                     668.18(18)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 \f- and \w-rotations with 1.60 \% and 192 sec per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7188
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         6.25
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.067
_refine_diff_density_max         2.291
_refine_diff_density_min         -3.417
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.077
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1704P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.206
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                2193
_reflns_number_total             2723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501435a_si_002.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        668.18(17)
_cod_original_formula_sum        'C11 H16 N2 O4.50 Ru'
_cod_database_code               4341612