Metallaborane Heteroatom Incorporation Reactions: Metallacarboranes, Metallathiaboranes, and an Iridaazaborane from Iridanonaborane Precursors
Bould, Jonathan; Rath, Nigam P.; Barton, Lawrence; Organometallics 15 (1996) 4916–; doi:10.1021/om960313w

data_4078360
_publ_section_title
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 Metallaborane Heteroatom Incorporation Reactions:&#x00A0;
 Metallacarboranes, Metallathiaboranes, and an Iridaazaborane from
 Iridanonaborane Precursors
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_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4916
_journal_paper_doi               10.1021/om960313w
_journal_volume                  15
_journal_year                    1996
_chemical_formula_sum            'C6 H29 B8 Ir P2 S'
_chemical_formula_weight         473.97
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                69.14(5)
_cell_angle_beta                 74.50(5)
_cell_angle_gamma                63.63(3)
_cell_formula_units_Z            2
_cell_length_a                   9.385(7)
_cell_length_b                   9.485(7)
_cell_length_c                   12.466(9)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.378
_cell_measurement_theta_min      4.738
_cell_volume                     921.1(12)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL 5.0'
_computing_publication_material  'Siemens SHELXTL 5.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7371
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        10.86
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.511
_exptl_absorpt_correction_T_max  0.58198
_exptl_absorpt_correction_T_min  0.30238
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       'diamond shaped'
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.890
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_obs          0.0298
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0774
_refine_ls_wR_factor_obs         0.0727
_reflns_number_observed          3753
_reflns_number_total             4157
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om960313w.cif
_cod_data_source_block           lb1395
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078360