Synthesis of 16-Electron (η3-Cyclooctenyl)metallacarboranes of Rhodium(III) and Iridium(III) with the New Sterically Demanding [(4‘-MeC6H4)2C2B9H9]2-Carborane Ligand. Molecular Structures of [3-{(1−3-η3)-C8H13}-1,2-(4‘-MeC6H4)2-3,1,2-pseudocloso-MC2B9H9] (M = Rh, Ir) and [(η6-MeC6H4)Rh(C2B9H9C6H4Me)Rh(η4-C8H12)]2, a Dimeric Byproduct Containing Distorted 13-Vertex {4,9,1,10-Rh2C2B9} Cluster Units
Alekseev, Leonid S.; Dolgushin, Fedor M.; Korlyukov, Alexander A.; Godovikov, Ivan A.; Vorontsov, Evgenii V.; Chizhevsky, Igor T.; Organometallics 26 (2007) 3868–; doi:10.1021/om0609721

data_4072720
_publ_section_title
;
 Synthesis of 16-Electron (\h3-Cyclooctenyl)metallacarboranes of
 Rhodium(III) and Iridium(III) with the New Sterically Demanding
 [(4&#x2018;-MeC6H4)2C2B9H9]2-Carborane Ligand. Molecular Structures of
 [3-{(1&#x2212;3-\h3)-C8H13}-1,2-(4&#x2018;-MeC6H4)2-3,1,2-pseudocloso-MC2B9H9]
 (M = Rh, Ir) and [(\h6-MeC6H4)Rh(C2B9H9C6H4Me)Rh(\h4-C8H12)]2, a Dimeric
 Byproduct Containing Distorted 13-Vertex {4,9,1,10-Rh2C2B9} Cluster Units
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3868
_journal_paper_doi               10.1021/om0609721
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C24 H36 B9 Rh'
_chemical_formula_sum            'C24 H36 B9 Rh'
_chemical_formula_weight         524.73
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.6010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0203(3)
_cell_length_b                   17.9386(6)
_cell_length_c                   15.9726(5)
_cell_measurement_reflns_used    7762
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.03
_cell_measurement_theta_min      2.30
_cell_volume                     2540.44(14)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54738
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.8603
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'APEX 2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+1.0870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                6313
_reflns_number_total             7395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0609721si20061023_075514.cif
_cod_data_source_block           rhrut
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4072720