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_2242639
_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_coeditor_code           LH5880
_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 (C20 H16 F2 N1)2 (C6 H4 N O2)]'
_chemical_formula_moiety         'C46 H36 F4 Ir N3 O2'
_chemical_formula_sum            'C46 H36 F4 Ir N3 O2'
_chemical_formula_weight         930.98
_chemical_name_common            18043zz
_chemical_name_systematic
Bis{3,5-difluoro-2-[4-(2,4,6-trimethylphenyl)pyridin-2-yl]phenyl-\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                 106.374(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1582(12)
_cell_length_b                   12.3530(9)
_cell_length_c                   24.2353(17)
_cell_measurement_reflns_used    9153
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.65
_cell_measurement_theta_min      2.48
_cell_volume                     4354.0(6)
_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 0.995
_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  0.0415
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            74054
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.706
_diffrn_reflns_theta_min         2.181
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       Block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.615
_refine_diff_density_min         -1.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         13464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0107P)^2^+8.8889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                11535
_reflns_number_total             13464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5880sup1.cif
_cod_data_source_block           1
_cod_database_code               2242639
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.706
_shelx_hkl_checksum              11209
_shelx_res_checksum              91953
_shelx_fab_checksum              30885
_cod_database_fobs_code 2242639