Hypoelectronic isomeric diiridaboranes [(Cp*Ir)2B6H6]: the "Rule-Breakers"(Cp* = η(5)-C5Me5).
Borthakur, Rosmita; Mondal, Bijan; Nandi, Purbasha; Ghosh, Sundargopal; Chemical communications (Cambridge, England) 52 (2016) 3199–3202; doi:10.1039/c5cc09606e

data_7118379
_publ_section_title
;
 Hypoelectronic isomeric diiridaboranes [(Cp*Ir)2B6H6]: the
 &quot;Rule-Breakers&quot;(Cp* = \h(5)-C5Me5).
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3199
_journal_page_last               3202
_journal_paper_doi               10.1039/c5cc09606e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C20 H36 B6 Ir2'
_chemical_formula_weight         725.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-03 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.1413(2)
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_cell_length_c                   28.6894(9)
_cell_measurement_reflns_used    6823
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.8
_cell_volume                     5035.1(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.437
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    10.565
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_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            pink
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_exptl_crystal_description       block
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8865
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+34.6666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6550
_reflns_number_total             8865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09606e2.cif
_cod_data_source_block           IR2
_cod_depositor_comments
'Adding full bibliography for 7118379--7118381.cif.'
_cod_database_code               7118379
_audit_block_doi                 10.5517/cc1jzb0v
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.119
_shelx_estimated_absorpt_t_max   0.283
_shelx_res_checksum              43328
_shelx_hkl_checksum              29328