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_7000165
_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         'C48 H52 Ga3 O14 Ru6'
_chemical_formula_sum            'C48 H52 Ga3 O14 Ru6'
_chemical_formula_weight         1668.48
_chemical_name_systematic        ?
_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           SHELXL-97
_cell_angle_alpha                104.97(4)
_cell_angle_beta                 97.75(5)
_cell_angle_gamma                91.00(5)
_cell_formula_units_Z            2
_cell_length_a                   11.796(7)
_cell_length_b                   11.878(6)
_cell_length_c                   20.135(12)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.691
_cell_measurement_theta_min      3.231
_cell_volume                     2696(3)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            78183
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.607364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS - Bruker Nonius V2.06'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1618
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.052
_refine_diff_density_min         -2.858
_refine_diff_density_rms         0.184
_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     582
_refine_ls_number_reflns         12389
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0233P)^2^+28.7416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                7805
_reflns_number_total             12389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513015h.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        2697(3)
_cod_database_code               7000165