Chiral iridium(iii) complexes with four-membered Ir-S-P-S chelating rings for high-performance circularly polarized OLEDs.
Yan, Zhi-Ping; Liao, Kang; Han, Hua-Bo; Su, Jian; Zheng, You-Xuan; Zuo, Jing-Lin; Chemical communications (Cambridge, England) 55 (2019) 8215–8218; doi:10.1039/c9cc03915e

data_7125377
_publ_section_title
;
 Chiral iridium(iii) complexes with four-membered Ir-S-P-S chelating rings
 for high-performance circularly polarized OLEDs.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8215
_journal_page_last               8218
_journal_paper_doi               10.1039/c9cc03915e
_journal_volume                  55
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C50 H28 F6 Ir N4 O2 P S2'
_chemical_formula_sum            'C50 H28 F6 Ir N4 O2 P S2'
_chemical_formula_weight         1118.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_audit_creation_date             2019-05-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-05-02 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0991(11)
_cell_length_b                   15.4078(16)
_cell_length_c                   31.051(3)
_cell_measurement_reflns_used    8350
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.26
_cell_volume                     5310.1(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6759
_diffrn_reflns_theta_full        27.5368
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.683
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.3985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2197.3096
_refine_diff_density_max         1.2199
_refine_diff_density_min         -1.2423
_refine_diff_density_rms         0.1761
_refine_ls_d_res_high            0.7687
_refine_ls_d_res_low             15.5254
_refine_ls_goodness_of_fit_ref   1.0186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.0174
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0985P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              0
_reflns_number_gt                5413
_reflns_number_total             6759
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9cc03915e2.cif
_cod_data_source_block           RP2
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7125377
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C28, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C39(H39),
 C43(H43), C45(H45), C46(H46), C48(H48), C49(H49)
;
_olex2_submission_special_instructions 'No special instructions were received'