Iridium(I) and Rhodium(I) Carbonyl Complexes with the Bis(3-tert-butylimidazol-2-ylidene)borate Ligand and Unusual B−H Fluorination
Chen, Fei; Sun, Jia-Feng; Li, Tao-Yuan; Chen, Xue-Tai; Xue, Zi-Ling; Organometallics 30 (2011) 2006–; doi:10.1021/om200036w

data_4064312
_publ_section_title
;
 Iridium(I) and Rhodium(I) Carbonyl Complexes with the
 Bis(3-tert-butylimidazol-2-ylidene)borate Ligand and Unusual B&#x2212;H
 Fluorination
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2006
_journal_paper_doi               10.1021/om200036w
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C16 H22 B F2 N4 O2 Rh'
_chemical_formula_sum            'C16 H22 B F2 N4 O2 Rh'
_chemical_formula_weight         454.10
_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                93.5500(10)
_cell_angle_beta                 90.9630(10)
_cell_angle_gamma                112.1160(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4801(5)
_cell_length_b                   10.0091(6)
_cell_length_c                   10.9430(6)
_cell_measurement_reflns_used    3034
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      27.5364
_cell_measurement_theta_min      2.2023
_cell_volume                     959.20(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(3)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Aepex 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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5278
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                3271
_reflns_number_total             3694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200036w_si_003.cif
_cod_data_source_block           2b
_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 
;
_cod_database_code               4064312