Carbene Iridium(I) and Iridium(III) Complexes Containing the Metal Center in Different Stereochemical Environments†
Ortmann, Dagmara A.; Weberndörfer, Birgit; Ilg, Kerstin; Laubender, Matthias; Werner, Helmut; Organometallics 21 (2002) 2369–; doi:10.1021/om020069a

data_4076811
_publ_contact_author
;
        Prof. Dr. Helmut Werner
        Institut f\"ur Anorganische Chemie
        Universit\"at W\"urzburg
        Am Hubland
        D-97074 W\"urzburg
        Deutschland
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_publ_section_title
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 Carbene Iridium(I) and Iridium(III) Complexes Containing the Metal Center
 in Different Stereochemical Environments&#x2020;
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2369
_journal_paper_doi               10.1021/om020069a
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C23 H42 Cl5 Ir N2 Sb2'
_chemical_formula_weight         959.54
_chemical_melting_point          366.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 101.64(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.474(3)
_cell_length_b                   8.64(2)
_cell_length_c                   28.061(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3437(8)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'BEGIN (SDP)'
_computing_molecular_graphics    'ZORTEP (Zsolnai)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 (Enraf-Nonius)'
_diffrn_measurement_method       'Omega/Theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2752
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4775
_diffrn_reflns_theta_max         23.95
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
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_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_restrained_S_obs      1.004
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_obs          0.0494
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+38.8077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1174
_refine_ls_wR_factor_obs         0.0841
_reflns_number_observed          2892
_reflns_number_total             4556
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om020069a.cif
_cod_data_source_block           do1ml
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '93_C' was changed to '366.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

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^)+(0.0186P)^2^+38.8077P] 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^)+(0.0186P)^2^+38.8077P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3439(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4076811