Low-Temperature “1,2 →1,7” Isomerization of Sterically Crowded Icosahedralcloso-((2,3,8-η3):(5,6-η2)- Norbornadien-2-yl)rhodacarborane via the Formation of a Pseudocloso Intermediate. Molecular Structures of [3,3-((2,3,8-η3):(5,6-η2)-C7H7CH2)-1,2-(4‘-MeC6H4)2- 3,1,2-pseudocloso-RhC2B9H9] and 1,2 →1,7 Isomerized Products
Safronov, Alexander V.; Dolgushin, Fedor M.; Petrovskii, Pavel V.; Chizhevsky, Igor T.; Organometallics 24 (2005) 2964–; doi:10.1021/om050125i

data_4075817
_publ_section_title
;
 Low-Temperature &#x201C;1,2 \\rightarrow 1,7&#x201D; Isomerization of
 Sterically Crowded Icosahedralcloso-((2,3,8-\h3):(5,6-\h2)-
 Norbornadien-2-yl)rhodacarborane via the Formation of a Pseudocloso
 Intermediate. Molecular Structures of
 [3,3-((2,3,8-\h3):(5,6-\h2)-C7H7CH2)-1,2-(4&#x2018;-MeC6H4)2-
 3,1,2-pseudocloso-RhC2B9H9] and 1,2 \\rightarrow 1,7 Isomerized Products
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_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2964
_journal_paper_doi               10.1021/om050125i
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C24 H32 B9 Rh'
_chemical_formula_weight         520.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.191(3)
_cell_length_b                   15.763(3)
_cell_length_c                   19.781(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     5048.5(17)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        XCAD4
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       '\q/5/3\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-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    0.1030
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4447
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4447
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                2164
_reflns_number_total             4447
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om050125isi20050222_085215.cif
_cod_data_source_block           rhnew
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        5048.5(18)
_cod_database_code               4075817