Macropolyhedral boron-containing cluster chemistry. The unique nido-five-vertex-〈B2〉-nido-ten-vertex conjuncto structure of [(η5-C5Me5)2Rh2B11H15] via an unexpected cluster-dismantling
Carr, Michael J.; Perera, Sarath D.; Jelínek, Tomáš; Štíbr, Bohumil; Clegg, William; Kilner, Colin A.; Kennedy, John D.; Chemical Communications (Cambridge, United Kingdom)  (2007) 3559–3561; doi:10.1039/b709470a

data_7113254
_publ_section_title
;
 Macropolyhedral boron-containing cluster chemistry. The unique
 nido-five-vertex-\\langle B2\\rangle -nido-ten-vertex conjuncto structure
 of [(\h5-C5Me5)2Rh2B11H15] via an unexpected cluster-dismantling
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   34
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3559
_journal_page_last               3561
_journal_paper_doi               10.1039/b709470a
_journal_year                    2007
_chemical_formula_moiety         'C20 H44.83 B11 Cl0.17 Rh2'
_chemical_formula_sum            'C20 H44.83 B11 Cl0.17 Rh2'
_chemical_formula_weight         616.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.867(1)
_cell_angle_beta                 79.475(1)
_cell_angle_gamma                68.194(1)
_cell_formula_units_Z            2
_cell_length_a                   8.8255(5)
_cell_length_b                   9.9185(6)
_cell_length_c                   17.9003(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1426.63(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 1997)
XSeed (Barbour, 2001)
;
_computing_publication_material
;
enCIFer (CCDC, 2002)
;
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6932
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9949
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             625
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.3050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                6095
_reflns_number_total             7239
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102109
_cod_data_source_file            b709470a.txt
_cod_data_source_block           mc101b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113254