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_7010926
_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         'C20 H16 O6 Rh4'
_chemical_formula_sum            'C20 H16 O6 Rh4'
_chemical_formula_weight         763.97
_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                81.40(9)
_cell_angle_beta                 85.42(9)
_cell_angle_gamma                81.04(9)
_cell_formula_units_Z            4
_cell_length_a                   10.195(10)
_cell_length_b                   11.249(13)
_cell_length_c                   18.16(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      13.3
_cell_measurement_theta_min      12.5
_cell_volume                     2031(4)
_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 0.853
_diffrn_measured_fraction_theta_max 0.853
_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    0.1326
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4822
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.251
_refine_diff_density_min         -2.004
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0904P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                3031
_reflns_number_total             4822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105485f.txt
_cod_data_source_block           rued16
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010926