Two iridanonaborane compounds
Bould, Jonathan; Kennedy, John D.; Thornton-Pett, Mark; Barton, Lawrence; Rath, Nigam P.; Acta Crystallographica Section C 57 (2001) 49–51; doi:10.1107/S0108270100015213

data_2011686
_publ_section_title
;
 Two iridanonaborane compounds
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              49
_journal_page_last               51
_journal_paper_doi               10.1107/S0108270100015213
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ir H (B8 H12) (C3 H9 P)2 (C O)]'
_chemical_formula_moiety         'C7 H31 B8 Ir O P2'
_chemical_formula_sum            'C7 H31 B8 Ir O P2'
_chemical_formula_weight         471.94
_chemical_name_systematic
;
5,6:8,9-bis-\mH-4-carbonyl-4-hydrido-4-bis(trimethylphosphine)-4-irido-
arachno-nonaborane(12)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 99.670(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2035(2)
_cell_length_b                   15.9788(5)
_cell_length_c                   13.2013(3)
_cell_measurement_reflns_used    11332
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1
_cell_volume                     1913.81(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method
'1\% \f scans for \c = 0\%, 1\% \w scans for \c = 90\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .075
_diffrn_reflns_av_sigmaI/netI    .047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15922
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.128
_exptl_absorpt_correction_T_max  .508
_exptl_absorpt_correction_T_min  .096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          .62
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .11
_refine_diff_density_max         2.01
_refine_diff_density_min         -2.88
_refine_ls_extinction_coef       .0037(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          .042
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0588P)^2^+4.8183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .105
_reflns_number_gt                3547
_reflns_number_total             3737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1295.cif
_cod_data_source_block           Ia
_cod_original_cell_volume        1913.81(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011686
_cod_database_fobs_code          2011686