Regioselective Mono-, Di-, and Trifunctionalization of Iridabenzofurans through Electrophilic Substitution Reactions
Clark, George R.; Johns, Paul M.; Roper, Warren R.; Söhnel, Tilo; Wright, L. James; Organometallics 30 (2011) 129–; doi:10.1021/om100888z

data_4063725
_publ_section_title
;
 Regioselective Mono-, Di-, and Trifunctionalization of Iridabenzofurans
 through Electrophilic Substitution Reactions
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              129
_journal_paper_doi               10.1021/om100888z
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C44 H35 Br4 Hg3 Ir O2 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H39 Br4 Cl4 Hg3 Ir O2 P2'
_chemical_formula_weight         1941.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   16.3082(11)
_cell_length_b                   24.8178(17)
_cell_length_c                   25.2409(15)
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.64
_cell_volume                     10215.8(12)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'Area detector \w 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  0.1089
_diffrn_reflns_av_sigmaI/netI    0.2099
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            94685
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.024
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin, S., Moezzi, B. & Hope, H., (1995) J. Appl. Cryst. 
28, 53-56.

;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.005
_refine_diff_density_min         -4.634
_refine_diff_density_rms         0.451
_refine_ls_extinction_coef       0.00031(3)
_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   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         9501
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.2152
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1110P)^2^+239.3972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                4234
_reflns_number_total             9501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om100888z_si_001.cif
_cod_data_source_block           Compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_original_cell_volume        10216(1)
_cod_original_sg_symbol_Hall     -p_2ac_2ac
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4063725
_exptl_absorpt_factor_mur        0.748