Crystal structure of <i>mer</i>-tris-{2,6-di-fluoro-3-[5-(2-fluoro-phen-yl)pyridin-2-yl-κ<i>N</i>]pyridin-4-yl-κ<i>C</i><sup>4</sup>}iridium(III) di-chloro-methane hemisolvate <i>n</i>-hexane hemisolvate.
Kang, Youngjin; Park, Ki-Min; Kim, Jinho; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1952–1955; doi:10.1107/S2056989017016759

data_2311546
_publ_section_title
;
 Crystal structure of
 <i>mer</i>-tris-{2,6-di-fluoro-3-[5-(2-fluoro-phen-yl)pyridin-2-yl-\k<i>N</i>]pyridin-4-yl-\k<i>C</i><sup>4</sup>}iridium(III)
 di-chloro-methane hemisolvate <i>n</i>-hexane hemisolvate.
;
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1952
_journal_page_last               1955
_journal_paper_doi               10.1107/S2056989017016759
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Ir (C17 H11 F2 N2)3], 0.5C6 H14, 0.5C H2 Cl2'
_chemical_formula_moiety
'C51 H33 F6 Ir N6, 0.5(C6 H14), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C54.5 H41 Cl F6 Ir N6'
_chemical_formula_weight         1121.58
_chemical_name_systematic
;<i>mer</i>-Tris{2,6-difluoro-3-[5-(2-fluorophenyl)pyridin-2-yl-\k<i>N</i>]pyridin-4-yl-\k<i>C</i>^4^}iridium(III) dichloromethane hemisolvate
<i>n</i>-hexane hemisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                117.0678(5)
_cell_angle_beta                 101.9336(6)
_cell_angle_gamma                97.2102(6)
_cell_formula_units_Z            2
_cell_length_a                   12.5753(2)
_cell_length_b                   14.4054(3)
_cell_length_c                   14.8668(3)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.32
_cell_volume                     2270.58(8)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_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  0.0351
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40374
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.247
_diffrn_reflns_theta_min         1.612
_exptl_absorpt_coefficient_mu    3.070
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_refine_diff_density_max         2.383
_refine_diff_density_min         -2.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11187
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0470P)^2^+1.7767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                10233
_reflns_number_total             11187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5501sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C54.50 H41 Cl F6 Ir N6'
_cod_database_code               2311546
_shelx_estimated_absorpt_t_min   0.359
_shelx_estimated_absorpt_t_max   0.565
_shelx_hkl_checksum              53322
_shelx_res_checksum              91677