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_7010923
_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         'C16 H8 O8 Rh4'
_chemical_formula_sum            'C16 H8 O8 Rh4'
_chemical_formula_weight         739.86
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.79(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   22.209(11)
_cell_length_b                   13.520(7)
_cell_length_c                   25.495(13)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      14.5
_cell_volume                     7465(7)
_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    0.0212
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13126
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.517
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1134
_refine_ls_number_reflns         13126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+20.1892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                11108
_reflns_number_total             13126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105485f.txt
_cod_data_source_block           rued17
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7010923