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_4075818
_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
;
_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           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                 100.015(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.495(2)
_cell_length_b                   15.988(3)
_cell_length_c                   13.396(3)
_cell_measurement_reflns_used    937
_cell_measurement_temperature    115(1)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.5
_cell_volume                     2424.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      115(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28474
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.173
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0560P)^2^+5.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                5886
_reflns_number_total             7048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om050125isi20050222_085215.cif
_cod_data_source_block           rhccm
_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 2(1)/c'
_cod_database_code               4075818