From Allenes to Edge-Bridging Allyl Ligands or Face-Capping Alkenyl Ligands on a Triruthenium Hydrido Carbonyl Cluster: An Experimental and DFT Computational Study†
Cabeza, Javier A.; del Río, Ignacio; Fernández-Colinas, José M.; Pérez-Carreño, Enrique; Vázquez-García, Digna; Organometallics 29 (2010) 4818–; doi:10.1021/om100148z

data_4065814
_publ_section_title
;
 From Allenes to Edge-Bridging Allyl Ligands or Face-Capping Alkenyl
 Ligands on a Triruthenium Hydrido Carbonyl Cluster: An Experimental and
 DFT Computational Study&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4818
_journal_paper_doi               10.1021/om100148z
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C16 H16 N2 O10 Ru3, 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C17 H18 Cl N2 O10 Ru3'
_chemical_formula_weight         748.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.3580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.4604(7)
_cell_length_b                   12.8129(2)
_cell_length_c                   27.9386(6)
_cell_measurement_reflns_used    7699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      0.407
_cell_volume                     10118.0(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'EUCLID (Spek, 1982)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            23055
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5808
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0359
_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
 [1.00000+-1.00000exp(-120.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+4.4823*P+(0.0749P)^2^+0.0000sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                7740
_reflns_number_total             9260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100148z_si_002.cif
_cod_data_source_block           6_(d253f)
_cod_depositor_comments
;

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C34 H36 Cl2 N4 O20 Ru6'
_cod_original_formula_weight         1497.99
_cod_original_formula_moiety         '2(C16 H16 N2 O10 Ru3), C2 H4 Cl2'
_cod_original_formula_units_Z            8
_cod_original_cell_volume        10118.0(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4065814