Cp*Ir(dab) (dab = 1,4-Bis(2,6-dimethylphenyl)-1,4-diazabutadiene): A Coordinatively Unsaturated Six-π-Electron Metallaheteroaromatic Compound?
Stefan Greulich; Wolfgang Kaim; Andreas F. Stange; Hermann Stoll; Jan Fiedler; Stanislav Záliš; Inorganic Chemistry 35 (1996) 3998–4002; doi:10.1021/ic9514814

data_4323847
_publ_contact_author
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        Prof. Dr. W. Kaim
        Institut f\"ur Anorganische Chemie
        Universit\"at Stuttgart
        Pfaffenwaldring 55
        70550 Stuttgart
        Bundesrepublik Deutschland
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_publ_contact_author_email       ak-kaim@rus.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4241'
_publ_contact_author_phone       '049 711 685-4240'
_publ_section_title
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 Cp*Ir(dab) (dab = 1,4-Bis(2,6-dimethylphenyl)-1,4-diazabutadiene): A
 Coordinatively Unsaturated Six-\p-Electron Metallaheteroaromatic
 Compound?
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3998
_journal_page_last               4002
_journal_paper_doi               10.1021/ic9514814
_journal_volume                  35
_journal_year                    1996
_chemical_formula_analytical     'C28 H35 Cl F6 Ir N2 P'
_chemical_formula_moiety         'C28 H35 Cl Ir N2 1+, F6 P 1-'
_chemical_formula_structural     'C28 H35 Cl F6 Ir N2 P'
_chemical_formula_sum            'C28 H35 Cl F6 Ir N2 P'
_chemical_formula_weight         772.20
_chemical_name_common            '[Cp*IrCl(dab)](PF6)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.187(2)
_cell_length_b                   15.823(2)
_cell_length_c                   11.6770(10)
_cell_measurement_temperature    173
_cell_volume                     2990.8(6)
_computing_cell_refinement       'Siemens Diffractometer Software'
_computing_data_collection       'Siemens Diffractometer Software'
_computing_data_reduction        'SHELXTL-Plus XDISK'
_computing_molecular_graphics    'SHELXTL-Plus XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5052
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    4.665
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scans
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         4.152
_refine_diff_density_min         -5.061
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_obs          0.0588
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+7.2225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1644
_refine_ls_wR_factor_obs         0.1454
_reflns_number_observed          3098
_reflns_number_total             4083
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9514814_2.cif
_cod_data_source_block           sgax
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+7.2225P] 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^)+(0.1020P)^2^+7.2225P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4323847