Synthesis and Structural Characterization of [κ3-B,S,S-B(mimR)3]Ir(CO)(PPh3)H (R = But, Ph) and [κ4-B(mimBut)3]M(PPh3)Cl (M = Rh, Ir): Analysis of the Bonding in Metal Borane Compounds
Landry, Victoria K.; Melnick, Jonathan G.; Buccella, Daniela; Pang, Keliang; Ulichny, Joseph C.; Parkin, Gerard; Inorganic Chemistry 45 (2006) 2588–2597; doi:10.1021/ic051975t

data_4331980
_publ_section_title
;
 Synthesis and Structural Characterization of
 [\k3-B,S,S-B(mimR)3]Ir(CO)(PPh3)H (R = But, Ph) and
 [\k4-B(mimBut)3]M(PPh3)Cl (M = Rh, Ir):&#x00A0; Analysis of the Bonding
 in Metal Borane Compounds
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2588
_journal_page_last               2597
_journal_paper_doi               10.1021/ic051975t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C44 H55 B Ir N8 O P S3'
_chemical_formula_weight         1042.12
_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-97
_cell_angle_alpha                99.3790(10)
_cell_angle_beta                 97.0000(10)
_cell_angle_gamma                103.3660(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2473(6)
_cell_length_b                   14.3006(8)
_cell_length_c                   16.4230(10)
_cell_measurement_reflns_used    13150
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      28.284
_cell_measurement_theta_min      2.434
_cell_volume                     2500.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17082
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.867
_exptl_absorpt_correction_T_max  0.5343
_exptl_absorpt_correction_T_min  0.4336
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00146(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         10916
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+2.4667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                10070
_reflns_number_total             10916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051975tsup1.cif
_cod_data_source_block           irvs20
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331980