Novel rhodium and ruthenium carbonyl cluster complexes with face- and edge-bridging GaCp* ligands. Synthesis and structural characterization of the Rh6(CO)12(mu3-GaCp*)4 and Ru6(eta6-C)(mu2-CO)(CO)13(mu3-GaCp*)2(mu2-GaCp*) clusters.
Grachova, Elena V.; Jutzi, Peter; Neumann, Beate; Stammler, Hans-Georg; Dalton transactions (Cambridge, England : 2003)  (2005) 3614–3616; doi:10.1039/b513015h

data_7000164
_publ_section_title
;
 Novel rhodium and ruthenium carbonyl cluster complexes with face- and
 edge-bridging GaCp* ligands. Synthesis and structural characterization
 of the Rh6(CO)12(mu3-GaCp*)4 and
 Ru6(eta6-C)(mu2-CO)(CO)13(mu3-GaCp*)2(mu2-GaCp*) clusters.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3614
_journal_page_last               3616
_journal_paper_doi               10.1039/b513015h
_journal_year                    2005
_chemical_formula_moiety         'C59 H76 Ga4 O12 Rh6'
_chemical_formula_sum            'C59 H76 Ga4 O12 Rh6'
_chemical_formula_weight         1873.54
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8660(14)
_cell_length_b                   15.866(2)
_cell_length_c                   12.6000(16)
_cell_measurement_reflns_used    140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      4.19
_cell_volume                     3171.8(6)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'EVALCCD (Duisenberg,1998,Thesis.Utrecht University.'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26139
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    3.245
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.747140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS - Bruker Nonius V2.06'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.443(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+2.1926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                4158
_reflns_number_total             4606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513015h.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7000164