The crystal structure of bis{3,5-difluoro-2-[4-(2,4,6-trimethylphenyl)pyridin-2-yl]phenyl}(picolinato)iridium(III) and its 4-<i>tert</i>-butylpyridin-2-yl analogue
Sanner, Robert D.; Young, Jr, Victor G.; Acta Crystallographica Section E 74 (2018) 1467–1470; doi:10.1107/S2056989018012409

data_2242640
_publ_section_title
;
 The crystal structure of
 bis{3,5-difluoro-2-[4-(2,4,6-trimethylphenyl)pyridin-2-yl]phenyl}(picolinato)iridium(III)
 and its 4-<i>tert</i>-butylpyridin-2-yl analogue
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1467
_journal_page_last               1470
_journal_paper_doi               10.1107/S2056989018012409
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ir (C15 H14 F2 N)2 (C6 H4 N O2)]'
_chemical_formula_moiety         'C36 H32 F4 Ir N3 O2'
_chemical_formula_sum            'C36 H32 F4 Ir N3 O2'
_chemical_formula_weight         806.84
_chemical_name_common            18062zz
_chemical_name_systematic
Bis[2-(4-<i>tert</i>-butylpyridin-2-yl)-3,5-difluorophenyl-\k^2^<i>N</i>,<i>C</i>^1^](picolinato-\k^2^<i>N</i>,<i>O</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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.7761(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7519(7)
_cell_length_b                   14.4121(7)
_cell_length_c                   18.5425(8)
_cell_measurement_reflns_used    2779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.75
_cell_volume                     3811.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'area Bruker PHOTON-II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            81284
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.552
_diffrn_reflns_theta_min         2.355
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    3.554
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         11662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+2.7560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                9342
_reflns_number_total             11662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5880sup1.cif
_cod_data_source_block           2
_cod_database_code               2242640
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.871
_shelx_hkl_checksum              28876
_shelx_res_checksum              25409
_shelx_fab_checksum              48699
_cod_database_fobs_code 2242640