Crystal structure of {(<i>E</i>)-2-[(phenylimino)methyl]phenolato-κ^2^<i>N</i>,<i>O</i>}bis[2-(pyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III) dichloromethane monosolvate
Goo, Moo-Sung; Park, Ki-Min; Kim, Hee-Joon; Acta Crystallographica Section E 72 (2016) 838–840; doi:10.1107/S2056989016008100

data_2241695
_publ_section_title
;
 Crystal structure of
 {(<i>E</i>)-2-[(phenylimino)methyl]phenolato-\k^2^<i>N</i>,<i>O</i>}bis[2-(pyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
 dichloromethane monosolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              838
_journal_page_last               840
_journal_paper_doi               10.1107/S2056989016008100
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ir (C11 H8 N1)2 (C13 H10 N O)], C H2 Cl2'
_chemical_formula_moiety         'C35 H26 Ir N3 O, C H2 Cl2'
_chemical_formula_sum            'C36 H28 Cl2 Ir N3 O'
_chemical_formula_weight         781.71
_chemical_name_systematic
;{(<i>E</i>)-2-[(Phenylimino)methyl]phenolato-\k^2^<i>N</i>,<i>O</i>}bis[2-(pyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
dichloromethane monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.2600(10)
_cell_angle_beta                 114.2830(10)
_cell_angle_gamma                101.4180(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8318(2)
_cell_length_b                   12.0638(4)
_cell_length_c                   12.3169(2)
_cell_measurement_reflns_used    25306
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.268
_cell_measurement_theta_min      1.780
_cell_volume                     1520.15(6)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25306
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         1.780
_exptl_absorpt_coefficient_mu    4.602
_exptl_absorpt_correction_T_max  0.8765
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.6203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                6973
_reflns_number_total             7425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5290sup1.cif
_cod_data_source_block           I
_cod_database_code               2241695
_cod_database_fobs_code          2241695
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.803
_shelx_hkl_checksum              9432
_shelx_res_checksum              95303