Bis[3,5-difluoro-2-(pyridin-2-yl)phenyl](4,4'-dimethoxy-2,2'-bipyridine)iridium(III) hexafluoridophosphate
Shevlin, Madelyn R.; Stumbo, Emily E.; McMillen, Colin D.; Pienkos, Jared A.; IUCrData 7 (2022) x220830–; doi:10.1107/S2414314622008306

data_1567532
_publ_section_title
;
 Bis[3,5-difluoro-2-(pyridin-2-yl)phenyl](4,4'-dimethoxy-2,2'-bipyridine)iridium(III)
 hexafluoridophosphate
;
_journal_coeditor_code           ZL4051
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x220830
_journal_paper_doi               10.1107/S2414314622008306
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          '[Ir (C11 H6 F2 N)2 (C12 H12 N2 O2)] P F6'
_chemical_formula_moiety         'C34 H24 F4 Ir N4 O2 +, F6 P -'
_chemical_formula_sum            'C34 H24 F10 Ir N4 O2 P'
_chemical_formula_weight         933.74
_chemical_name_systematic
'Bis[3,5-difluoro-2-(pyridin-2-yl)phenyl](4,4'-dimethoxy-2,2'-bipyridine)iridium(III) hexafluoridophosphate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.574(3)
_cell_length_b                   8.6065(7)
_cell_length_c                   18.2384(14)
_cell_measurement_reflns_used    9410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.16
_cell_measurement_theta_min      4.01
_cell_volume                     6525.8(9)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51121
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.245
_diffrn_reflns_theta_min         4.965
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    9.272
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_description       column
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+21.8494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                5595
_reflns_number_total             6215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4051sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6525.9(9)
_cod_database_code               1567532
_shelx_estimated_absorpt_t_min   0.257
_shelx_estimated_absorpt_t_max   0.597
_shelx_hkl_checksum              69655
_shelx_res_checksum              18544
_cod_database_fobs_code 1567532