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_4516190
_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         '2(C49 H52 Ir N5 O3), H2 O'
_chemical_formula_sum            'C98 H104 Ir2 N10 O7'
_chemical_formula_weight         1918.31
_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   mixed
_audit_creation_date             2017-11-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.237(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.025(11)
_cell_length_b                   9.090(5)
_cell_length_c                   25.534(13)
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3.0
_cell_volume                     4390(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            89816
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_min         2.380
_exptl_absorpt_coefficient_mu    3.090
_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    1.451
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.6312
_exptl_transmission_factor_min   0.3119
_refine_diff_density_max         3.500
_refine_diff_density_min         -3.149
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00009(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+50.9767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7036
_reflns_number_total             8994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b00137_si_003.cif
_cod_data_source_block           C49H52N5O3Ir1
_cod_original_cell_volume        4389(4)
_cod_database_code               4516190
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.577
_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, All O(H,H) groups
2. Others
 Fixed Sof: O4W(0.5) H4WA(0.5) H4WB(0.5)
3.a Free rotating group:
 O4W(H4WA,H4WB)
3.b Ternary CH refined with riding coordinates:
 C33(H33), C40(H40), C21(H21), C13(H13)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C25(H25), C24(H24), C29(H29), C30(H30), C36(H36),
 C37(H37), C38(H38), C49(H49), C48(H48), C45(H45), C10(H10), C9(H9), C16(H16),
 C17(H17), C18(H18), C3(H3), C4(H4), C5(H5), C6(H6)
3.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C41(H41A,H41B,
 H41C), C47(H47A,H47B,H47C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              6836
_shelx_hkl_checksum              62724
_olex2_submission_special_instructions 'No special instructions were received'