Model Ziegler-Type Hydrogenation Catalyst Precursors, [(1,5-COD)M(μ-O2C8H15)]2 (M = Ir and Rh): Synthesis, Characterization, and Demonstration of Catalytic Activity En Route to Identifying the True Industrial Hydrogenation Catalysts
William M. Alley; Chase W. Girard; Saim Özkar; Richard G. Finke; Inorganic Chemistry 48 (2009) 1114–1121; doi:10.1021/ic801933b

data_4301345
_publ_contact_author_address
;Colorado State University
Chemistry Department
Fort Collins, CO 80523-1872
;
_publ_contact_author_email       rfinke@lamar.colostate.edu
_publ_contact_author_fax         '(970) 491-1801'
_publ_contact_author_name        'Richard G. Finke'
_publ_contact_author_phone       '(970) 491-2541'
_publ_section_title
;
Model Ziegler-Type Hydrogenation Catalyst Precursors,
[(1,5-COD)M(\m-O2C8H15)]2 (M = Ir and Rh): Synthesis, Characterization, and
Demonstration of Catalytic Activity En Route to Identifying the True
Industrial Hydrogenation Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1114
_journal_page_last               1121
_journal_paper_doi               10.1021/ic801933b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C32 H54 Ir2 O4'
_chemical_formula_weight         887.15
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Bruker SHELXTL'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.408(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7748(5)
_cell_length_b                   9.8962(3)
_cell_length_c                   20.8847(7)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.50
_cell_measurement_theta_min      2.50
_cell_volume                     3093.50(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Apex2 CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            124557
_diffrn_reflns_theta_full        40.25
_diffrn_reflns_theta_max         40.25
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    8.629
_exptl_absorpt_correction_T_max  0.2526
_exptl_absorpt_correction_T_min  0.1380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       cube/rods
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.180
_refine_diff_density_min         -3.720
_refine_diff_density_rms         0.215
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         19129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0095P)^2^+20.6990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                14679
_reflns_number_total             19129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801933b_si_002_2.cif
_cod_data_source_block           rf102r_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301345