Macropolyhedral boron-containing cluster chemistry. Cluster opening and B-frame rearrangement in the reaction of B(16)H(20) with [{(IrCl(2)(eta(5)-C(5)Me(5))}(2)]. Synchrotron X-ray structures of [(eta(5)-C(5)Me(5))(2)Ir(2)B(16)H(17)Cl] and [(eta(5)-C(5)Me(5))(2)Ir(2)B(16)H(15)Cl].
Carr, Michael J.; Perera, Sarath D.; Jelínek, Tomás; Kilner, Colin A.; Clegg, William; Stíbr, Bohumil; Kennedy, John D.; Dalton transactions (Cambridge, England : 2003)  (2006) 5221–5224; doi:10.1039/b611734a

data_7007857
_publ_section_title
;
 Macropolyhedral boron-containing cluster chemistry. Cluster opening
 and B-frame rearrangement in the reaction of B(16)H(20) with
 [{(IrCl(2)(eta(5)-C(5)Me(5))}(2)]. Synchrotron X-ray structures of
 [(eta(5)-C(5)Me(5))(2)Ir(2)B(16)H(17)Cl] and
 [(eta(5)-C(5)Me(5))(2)Ir(2)B(16)H(15)Cl].
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5221
_journal_page_last               5224
_journal_paper_doi               10.1039/b611734a
_journal_year                    2006
_chemical_formula_moiety         'C20 H49 B16 Cl Ir2'
_chemical_formula_sum            'C20 H49 B16 Cl Ir2'
_chemical_formula_weight         882.40
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                73.335(3)
_cell_angle_beta                 73.499(3)
_cell_angle_gamma                72.360(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6181(18)
_cell_length_b                   12.059(2)
_cell_length_c                   16.523(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1885.9(6)
_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 0.919
_diffrn_measured_fraction_theta_max 0.919
_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     0.68400
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12868
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.131
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_correction_T_min  0.7169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.988
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+2.6422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                5605
_reflns_number_total             6845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611734a.txt
_cod_data_source_block           leeds61
_cod_original_cell_volume        1885.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007857