Crystal structure of bis[2-<i>tert</i>-butoxy-6-fluoro-3-(pyridin-2-yl-κ<i>N</i>)pyridin-4-yl-κ<i>C</i>^4^](pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')iridium(III)
Park, Ki-Min; Kang, Youngjin; Acta Crystallographica Section E 70 (2014) 427–429; doi:10.1107/S1600536814022934

data_2240138
_publ_section_title
;
 Crystal structure of
 bis[2-<i>tert</i>-butoxy-6-fluoro-3-(pyridin-2-yl-\k<i>N</i>)pyridin-4-yl-\k<i>C</i>^4^](pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')iridium(III)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              427
_journal_page_last               429
_journal_paper_doi               10.1107/S1600536814022934
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ir (C14 H14 F N2 O)2 (C5 H7 O2)]'
_chemical_formula_moiety         'C33 H35 F2 Ir N4 O4'
_chemical_formula_sum            'C33 H35 F2 Ir N4 O4'
_chemical_formula_weight         781.85
_chemical_name_systematic
Bis[2-<i>tert</i>-butoxy-6-fluoro-3-(pyridin-2-yl-\k<i>N</i>)pyridin-4-yl-\k<i>C</i>^4^](pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')iridium(III)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9404(12)
_cell_length_b                   10.7783(7)
_cell_length_c                   17.2561(11)
_cell_measurement_reflns_used    3721
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.25
_cell_volume                     3102.9(4)
_computing_cell_refinement
;
<i>APEX2</i> (Bruker, 2006)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2006)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2006)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 2005)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15125
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    4.359
_exptl_absorpt_correction_T_max  0.6873
_exptl_absorpt_correction_T_min  0.5368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.591
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+5.6671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0388
_reflns_number_gt                3717
_reflns_number_total             3881
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5075sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240138
_cod_database_fobs_code          2240138