Tetranuclear rhodium clusters with facial cyclooctatetraene ligands
Wadepohl, Hubert; Merkel, Rüdiger; Pritzkow, Hans; Rihm, Sven; Journal of the Chemical Society, Dalton Transactions  (2001) 3617–3626; doi:10.1039/b105485f

data_7010924
_publ_section_title
;
 Tetranuclear rhodium clusters with facial cyclooctatetraene ligands
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3617
_journal_page_last               3626
_journal_paper_doi               10.1039/b105485f
_journal_year                    2001
_chemical_formula_moiety         'C22 H16 O6 Rh4'
_chemical_formula_sum            'C22 H16 O6 Rh4'
_chemical_formula_weight         787.99
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.04(3)
_cell_angle_beta                 78.70(3)
_cell_angle_gamma                74.22(3)
_cell_formula_units_Z            2
_cell_length_a                   8.889(4)
_cell_length_b                   9.195(5)
_cell_length_c                   13.700(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      16.9
_cell_measurement_theta_min      14.2
_cell_volume                     1050.4(9)
_computing_cell_refinement       'DIF4     Stoe'
_computing_data_collection       'DIF4     Stoe'
_computing_data_reduction        'REDU4    Stoe'
_computing_molecular_graphics    'ORTEP     (C.K.Johnson, 1965)'
_computing_publication_material  'SHELXL97  (G.Sheldrixk, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens-Stoe AED2'
_diffrn_measurement_method       omega-scans
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0559
_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       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        12
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.126
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0389P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2944
_reflns_number_total             3689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105485f.txt
_cod_data_source_block           rued12a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010924