Crystal structure of <i>fac</i>-[2-(4-methyl-5-phenylpyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]bis[2-(pyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
Lee, Chi-Heon; Moon, Suk-Hee; Park, Ki-Min; Kang, Youngjin; Acta Crystallographica Section E 72 (2016) 1768–1770; doi:10.1107/S2056989016017618

data_2241941
_publ_section_title
;
 Crystal structure of
 <i>fac</i>-[2-(4-methyl-5-phenylpyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]bis[2-(pyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1768
_journal_page_last               1770
_journal_paper_doi               10.1107/S2056989016017618
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ir (C11 H8 N)2 (C18 H14 N)]'
_chemical_formula_moiety         'C40 H30 Ir N3'
_chemical_formula_sum            'C40 H30 Ir N3'
_chemical_formula_weight         744.87
_chemical_name_systematic
<i>fac</i>-[2-(4-Methyl-5-phenylpyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]bis[2-(pyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.7150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8293(3)
_cell_length_b                   8.64640(10)
_cell_length_c                   18.1551(3)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.34
_cell_volume                     2981.21(8)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0327
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27408
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.145
_exptl_absorpt_coefficient_mu    4.513
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.770
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+4.5659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                6080
_reflns_number_total             6855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5336sup1.cif
_cod_data_source_block           I
_cod_database_code               2241941
_shelx_estimated_absorpt_t_min   0.345
_shelx_estimated_absorpt_t_max   0.514
_shelx_hkl_checksum              1155
_shelx_res_checksum              82366
_cod_database_fobs_code 2241941