No aggregation-induced-emission but quenching of phosphorescence for an iridium complex with a 2,2-diphenylvinyl motif: a joint experimental and theoretical study.
Chen, Mengzhen; Lan, Ying; Zheng, Jiqing; Pan, Fangfang; Song, Xiangzhi; He, Lei; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8023–8031; doi:10.1039/c8dt01084f

data_7046431
_publ_section_title
;
 No aggregation-induced-emission but quenching of phosphorescence for an
 iridium complex with a 2,2-diphenylvinyl motif: a joint experimental and
 theoretical study.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8023
_journal_page_last               8031
_journal_paper_doi               10.1039/c8dt01084f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C55 H43 Ir N2 O2, C H4 O, 0.4(C H Cl3)'
_chemical_formula_sum            'C56.4 H47.4 Cl1.2 Ir N2 O3'
_chemical_formula_weight         1035.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-03-21 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.450(4)
_cell_length_b                   15.904(3)
_cell_length_c                   34.461(7)
_cell_measurement_reflns_used    26604
_cell_measurement_temperature    153.15(10)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      1.2804
_cell_volume                     9564(3)
_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      153.15(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            34445
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.334
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.4160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             4170
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.808
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         10916
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0808
_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^)+(0.0586P)^2^+94.3428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9588
_reflns_number_total             10916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01084f2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7046431.cif.'
_cod_original_formula_sum        'C56.40 H47.40 Cl1.20 Ir N2 O3'
_cod_database_code               7046431
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.638
_shelx_estimated_absorpt_t_min   0.530
_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. Restrained distances
 Cl3-C70 = Cl1-C70 = Cl2-C70 = Cl4-C71 = Cl5-C71 = Cl6-C71
 1.73 with sigma of 0.02
 C51-C50 \\sim C44-C43
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C67) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C70) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl6) \\sim Ueq,
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55) = Uanis(Cl4)
4. Others
 Fixed Sof: H42A(0.35) H42(0.65) C43(0.35) C44(0.35) C45(0.35) H45(0.35)
 C46(0.35) H46(0.35) C47(0.35) H47(0.35) C48(0.35) H48(0.35) C49(0.35)
 H49(0.35) C50(0.65) C51(0.65) C52(0.65) H52(0.65) C53(0.65) H53(0.65)
 C54(0.65) H54(0.65) C55(0.65) H55(0.65) C56(0.65) H56(0.65) C57(0.35)
 C62(0.35) H62(0.35) C61(0.35) H61(0.35) C60(0.35) H60(0.35) C59(0.35)
 H59(0.35) C58(0.35) H58(0.35) C68(0.65) C67(0.65) H67(0.65) C66(0.65)
 H66(0.65) C65(0.65) H65(0.65) C64(0.65) H64(0.65) C63(0.65) H63(0.65) Cl3(0.2)
 Cl1(0.2) Cl2(0.2) Cl4(0.2) Cl6(0.2) Cl5(0.2) C70(0.2) H70(0.2) C71(0.2)
 H71(0.2)
 Fixed Uiso: C71(0.1)
5.a Ternary CH refined with riding coordinates:
 C70(H70), C71(H71)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C38(H38), C40(H40), C41(H41), C42(H42A), C42(H42), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
  C62(H62), C61(H61), C60(H60), C59(H59), C58(H58), C67(H67), C66(H66),
 C65(H65), C64(H64), C63(H63)
5.c Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C48,C49), C51(C52,C53,C54,C55,C56), C57(C62,C61,C60,C59,C58),
 C68(C67,C66,C65,C64,C63)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C69(H69A,H69B,H69C)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_shelx_res_checksum              4059
_olex2_submission_special_instructions 'No special instructions were received'