Iridium(III) Complexes Formed by O-H and/Or C-H Activation of 2-(Arylazo)phenols
Rama Acharyya; Falguni Basuli; Ren-Zhang Wang; Thomas C. W. Mak; Samaresh Bhattacharya; Inorganic Chemistry 43 (2004) 704–711; doi:10.1021/ic034785w

data_4310404
_publ_section_title
;
 Iridium(III) Complexes Formed by O-H and/Or C-H Activation of
 2-(Arylazo)phenols
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              704
_journal_page_last               711
_journal_paper_doi               10.1021/ic034785w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C49 H39 Cl2 Ir N2 O P2'
_chemical_formula_weight         996.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.239(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.440(2)
_cell_length_b                   20.054(2)
_cell_length_c                   19.425(2)
_cell_measurement_temperature    293(2)
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_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30751
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.410
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.00005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                5304
_reflns_number_total             11073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034785wsi20030908_023629.cif
_cod_data_source_block           s101
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9172.8(17)
_cod_database_code               4310404