Ruthenium Polyhydrido Clusters Having a Bridging Alkylzinc Group, [(η5-C5Me5)Ru(μ-H)]3(μ3-ZnR)n(μ3-H)2-nand [(η5-C5Me5)Ru]2(μ-ZnR)n(μ-H)4-n(R = Me and Et;n= 1 and 2)
Ohashi, Masato; Matsubara, Kouki; Suzuki, Hiroharu; Organometallics 26 (2007) 2330–; doi:10.1021/om070024f

data_4073041
_publ_section_title
;
 Ruthenium Polyhydrido Clusters Having a Bridging Alkylzinc Group,
 [(\h5-C5Me5)Ru(\m-H)]3(\m3-ZnR)n(\m3-H)2-nand
 [(\h5-C5Me5)Ru]2(\m-ZnR)n(\m-H)4-n(R = Me and Et;n= 1 and 2)
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2330
_journal_paper_doi               10.1021/om070024f
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C32 H54 Ru3 Zn2'
_chemical_formula_sum            'C32 H54 Ru3 Zn2'
_chemical_formula_weight         872.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.279(3)
_cell_length_b                   11.279(3)
_cell_length_c                   16.137(5)
_cell_measurement_reflns_used    1722
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.08
_cell_volume                     1777.8(9)
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku R-AXIS CS'
_diffrn_measurement_method       'Rigaku R-AXIS CS imaging plate detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2603
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  0.6252
_exptl_absorpt_correction_T_min  0.3573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). ABSCOR - Program for Absorption Correction, Rigaku
        Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0052(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1722
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                1563
_reflns_number_total             1722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070024fsi20070131_044348.cif
_cod_data_source_block           complex4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1777.8(8)
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               4073041