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_4310403
_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            'C49.5 H42.75 Cl Ir N2.25 O P2'
_chemical_formula_weight         974.70
_chemical_name_systematic
; 
 ? 
;
_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                104.7540(10)
_cell_angle_beta                 98.5050(10)
_cell_angle_gamma                113.6240(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1611(6)
_cell_length_b                   13.8131(7)
_cell_length_c                   14.9683(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2137.25(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14450
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             975
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         10104
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                8399
_reflns_number_total             10104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034785wsi20030708_080935.cif
_cod_data_source_block           irs2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2137.24(19)
_cod_original_formula_sum        'C49.50 H42.75 Cl Ir N2.25 O P2'
_cod_database_code               4310403