Expansion of iridaborane clusters by addition of monoborane. Novel metallaboranes and mechanistic detail
Ghosh, Sundargopal; Noll, Bruce C.; Fehlner, Thomas P.; Dalton Transactions  (2008) 371–; doi:10.1039/b715040g

data_7003272
_publ_section_title
;
 Expansion of iridaborane clusters by addition of monoborane. Novel
 metallaboranes and mechanistic detail
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              371
_journal_paper_doi               10.1039/b715040g
_journal_year                    2008
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C10 H24 B5 Ir'
_chemical_formula_sum            'C10 H24 B5 Ir'
_chemical_formula_weight         390.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.888(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1589(8)
_cell_length_b                   12.9831(18)
_cell_length_c                   15.790(2)
_cell_measurement_reflns_used    3821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4255
_cell_measurement_theta_min      2.6164
_cell_volume                     1445.8(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.756
_diffrn_measured_fraction_theta_max 0.756
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12979
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens KFFMO2K-90'
_exptl_absorpt_coefficient_mu    9.203
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G. M. (2004) TWINABS, University of Goettingen, Germany
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.887
_refine_diff_density_min         -4.740
_refine_diff_density_rms         0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+115.1734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2131
_reflns_number_gt                4597
_reflns_number_total             4739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715040g.txt
_cod_data_source_block           bcn131tw
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7003272