Unprecedented pentadenticity of the HB(3-Phpz)3 (= TpPh) ligand
Slugovc, Christian; Carmona, Ernesto; Mereiter, Kurt; Trofimenko, Swiatoslaw; Chemical Communications  (2000) 121–; doi:10.1039/a908478i

data_7110773
_publ_section_title
;
 Unprecedented pentadenticity of the HB(3-Phpz)3 (= TpPh) ligand
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              121
_journal_paper_doi               10.1039/a908478i
_journal_year                    2000
_chemical_formula_sum            'C36 H28 B Ir N8'
_chemical_formula_weight         775.67
_chemical_name_common
Ir(\k^5^(N,N,N,C^Ph2^,C^Ph2^)-Tp^Ph^)(\k^1^(N^1^)-3-phenylpyrazole)
_chemical_name_systematic
;
 (\k^5^(N,N',N'',C^Ph2^,C'^Ph2^)-hydrogen-tris(3-phenylpyrazol-1-yl)borato)-
 (\k^1^(N^1^)-3-phenylpyrazole)-iridium
;
_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                85.35(2)
_cell_angle_beta                 77.78(2)
_cell_angle_gamma                78.63(2)
_cell_formula_units_Z            2
_cell_length_a                   9.543(2)
_cell_length_b                   12.043(4)
_cell_length_c                   13.941(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1533.9(8)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT and SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
'Siemens SMART 3-circle with CCD area detector'
_diffrn_measurement_method       '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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21402
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    4.393
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 absorption correction by multi-scan method using program SADABS
 (G.M. Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00041(11)
_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   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0176
_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^)+(0.0143P)^2^+0.9017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                8130
_reflns_number_total             8675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908478isup1.cif
_cod_data_source_block           cssbj3fr
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1533.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110773