Bis(arylimidazole) Iridium Picolinate Emitters and Preferential Dipole Orientation in Films.
Huckaba, Aron J.; Senes, Alessia; Aghazada, Sadig; Babaei, Azin; Meskers, Stefan C. J.; Zimmermann, Iwan; Schouwink, Pascal; Gasilova, Natalia; Janssen, René A J; Bolink, Henk J.; Nazeeruddin, Mohammad Khaja; ACS omega 3 (2018) 2673–2682; doi:10.1021/acsomega.8b00137

data_4516189
_publ_section_title
;
 Bis(arylimidazole) Iridium Picolinate Emitters and Preferential Dipole
 Orientation in Films.
;
_journal_issue                   3
_journal_name_full               'ACS omega'
_journal_page_first              2673
_journal_page_last               2682
_journal_paper_doi               10.1021/acsomega.8b00137
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C49 H52 Ir N5 O2'
_chemical_formula_sum            'C49 H52 Ir N5 O2'
_chemical_formula_weight         935.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.994(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.644(3)
_cell_length_b                   8.9321(13)
_cell_length_c                   25.915(4)
_cell_measurement_reflns_used    1150
_cell_measurement_temperature    99.69
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3.0
_cell_volume                     4283.5(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.69
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  Venture
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29822
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_min         2.201
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       plate
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.5312
_exptl_transmission_factor_min   0.27119
_refine_diff_density_max         3.090
_refine_diff_density_min         -2.250
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+71.5620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7006
_reflns_number_total             8494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b00137_si_002.cif
_cod_data_source_block           C49H52N5O2Ir1
_cod_original_cell_volume        4283.4(11)
_cod_database_code               4516189
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.601
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37), C19(H19), C40(H40), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C30(H30), C44(H44), C26(H26), C24(H24), C29(H29), C23(H23), C47(H47),
 C43(H43), C3(H3), C8(H8), C5(H5), C25(H25), C4(H4), C33(H33), C9(H9), C14(H14),
  C12(H12), C34(H34), C35(H35), C13(H13)
2.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C17(H17A,H17B,H17C), C42(H42A,H42B,H42C), C21(H21A,H21B,
 H21C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C20(H20A,
 H20B,H20C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              39658
_shelx_hkl_checksum              72173
_olex2_submission_special_instructions 'No special instructions were received'