Synthesis and X-ray structures of cyclometalated iridium complexes including the hydrides.
Wang, Chao; Chen, Hsin-Yi Tiffany; Bacsa, John; Catlow, C Richard A; Xiao, Jianliang; Dalton transactions (Cambridge, England : 2003) 42 (2013) 935–940; doi:10.1039/c2dt31368e

data_7020628
_publ_section_title
;
 Synthesis and X-ray structures of cyclometalated iridium complexes
 including the hydrides.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              935
_journal_page_last               940
_journal_paper_doi               10.1039/c2dt31368e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'(Ir 3+), (Cl 1-), (C16 H16 O2 N 1-),(C10 H15 1-)'
_chemical_formula_sum            'C26 H31 Cl Ir N O2'
_chemical_formula_weight         617.17
_chemical_name_common            CWG61
_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                90.6560(10)
_cell_angle_beta                 98.1770(10)
_cell_angle_gamma                95.502(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8489(12)
_cell_length_b                   10.6037(13)
_cell_length_c                   11.3906(14)
_cell_measurement_reflns_used    6752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.56
_cell_volume                     1171.7(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SMART v.5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker D8 diffractometer with APEX detector'
_diffrn_measurement_method       '\w scans with a narrow frame width'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7159
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    5.835
_exptl_absorpt_correction_T_max  0.4748
_exptl_absorpt_correction_T_min  0.2568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2008-1 (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.112
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.2198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                4903
_reflns_number_total             5144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31368e.txt
_cod_data_source_block           twin4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020628