A unique six-membered chelated iridium complex
Ammermann, Sven; Daniliuc, Constantin; Jones, Peter G.; du Mont, Wolf-Walther; Kowalsky, Wolfgang; Johannes, Hans-Hermann; Dalton Transactions  (2008) 4095–4098; doi:10.1039/b807735p

data_7004472
_publ_section_title
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 A unique six-membered chelated iridium complex
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_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              4095
_journal_page_last               4098
_journal_paper_doi               10.1039/b807735p
_journal_year                    2008
_chemical_formula_sum            'C26 H19 Cl4 Ir N2 O3'
_chemical_formula_weight         741.43
_chemical_name_systematic
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?
;
_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                89.693(2)
_cell_angle_beta                 83.124(2)
_cell_angle_gamma                85.740(2)
_cell_formula_units_Z            4
_cell_length_a                   11.4605(11)
_cell_length_b                   14.1259(14)
_cell_length_c                   16.6417(16)
_cell_measurement_reflns_used    5343
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2667.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SIEMENS XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w-and \f-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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17162
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.438
_exptl_absorpt_correction_T_max  0.4960
_exptl_absorpt_correction_T_min  0.3442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         17162
_refine_ls_number_restraints     908
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0618P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                13441
_reflns_number_total             17162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807735p.txt
_cod_data_source_block           jingle_5
_cod_depositor_comments
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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 
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_cod_database_code               7004472