Carbonyl‒carbonyl and carbonyl‒π interactions as directing motifs in the supramolecular structure of carbonyl(3-oxopenta-1,4-diene-1,5-diyl)[tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methane]iridium(III) trifluoromethanesulfonate
Hernández-Juárez, Martín; Salazar-Pereda, Veronica; Padilla-Martínez, Itzia I.; García-Báez, Efrén V.; Acta Crystallographica Section C 68 (2012) m367–m369; doi:10.1107/S010827011204499X

data_2018719
_publ_section_title
;
 Carbonyl--carbonyl and carbonyl--\p interactions as directing motifs in
 the supramolecular structure of
 carbonyl(3-oxopenta-1,4-diene-1,5-diyl)[tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)methane]iridium(III)
 trifluoromethanesulfonate
;
_journal_coeditor_code           OV3018
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m367
_journal_page_last               m369
_journal_paper_doi               10.1107/S010827011204499X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ir (C5 H4 O) (C16 H22 N6) (C O)] (C F3 O3 S)'
_chemical_formula_moiety         'C22 H26 Ir N6 O2 +, C F3 O3 S -'
_chemical_formula_sum            'C23 H26 F3 Ir N6 O5 S'
_chemical_formula_weight         747.76
_chemical_name_systematic
;
carbonyl(3-oxopenta-1,4-diene-1,5,-diyl)[tris(3,5-dimethyl-1<i>H</i>-
pyrazol-1-yl-\k<i>N</i>^2^)methane]iridium(III) trifluoromethanesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 115.506(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1441(3)
_cell_length_b                   16.2686(2)
_cell_length_c                   14.0631(3)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     2714.12(11)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), WinGX-2003 (Farrugia, 1999) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.434
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26335
_diffrn_reflns_theta_full        73.67
_diffrn_reflns_theta_max         73.67
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    10.795
_exptl_absorpt_correction_T_max  0.3241
_exptl_absorpt_correction_T_min  0.2429
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_size_rad          0.0900
_refine_diff_density_max         2.019
_refine_diff_density_min         -0.773
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^+5.0864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4347
_reflns_number_total             5390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3018.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018719
_cod_database_fobs_code          2018719