Postmodification of the electronic properties by addition of π-stacking additives in N-heterocyclic carbene complexes with extended polyaromatic systems.
Valdés, Hugo; Poyatos, Macarena; Peris, Eduardo; Inorganic chemistry 54 (2015) 3654–3659; doi:10.1021/acs.inorgchem.5b00250

data_4346081
_publ_section_title
;
 Postmodification of the electronic properties by addition of \p-stacking
 additives in N-heterocyclic carbene complexes with extended polyaromatic
 systems.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3654
_journal_page_last               3659
_journal_paper_doi               10.1021/acs.inorgchem.5b00250
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C35 H38 I Ir N4, C H4 O'
_chemical_formula_sum            'C36 H42 I Ir N4 O'
_chemical_formula_weight         865.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-30
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.917(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6533(5)
_cell_length_b                   11.2029(4)
_cell_length_c                   19.8539(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3255.0(2)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36346
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.368
_diffrn_reflns_theta_min         2.784
_exptl_absorpt_coefficient_mu    5.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         8208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+6.7665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7372
_reflns_number_total             8208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00250_si_002.cif
_cod_data_source_block           str1648_complex_7
_cod_original_cell_volume        3254.98(19)
_cod_database_code               4346081
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C28(H28), C32(H32), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C3(H3A,H3B), C8(H8A,H8B), C30(H30A,
 H30B), C29(H29A,H29B), C4(H4A,H4B), C33(H33A,H33B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C26(H26), C18(H18), C22(H22), C20(H20), C16(H16), C21(H21), C17(H17)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C36(H36A,H36B,H36C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelxl_version_number           2013-4