Theoretical studies on the photophysical properties of luminescent pincer gold(iii) arylacetylide complexes: the role of π-conjugation at the C-deprotonated [C^N^C] ligand
Ming Tong, Glenna So; Chan, Kaai Tung; Chang, Xiaoyong; Che, Chi-Ming; Chem. Sci. 6 (2015) 3026–; doi:10.1039/C4SC03697B

data_1518821
_publ_section_title
;
 Theoretical studies on the photophysical properties of luminescent pincer
 gold(iii) arylacetylide complexes: the role of \p-conjugation at the
 C-deprotonated [C^N^C] ligand
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3026
_journal_paper_doi               10.1039/C4SC03697B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C59 H66 Au N O, C6 H14'
_chemical_formula_sum            'C65 H80 Au N O'
_chemical_formula_weight         1088.26
_chemical_name_common            'endo- [AuIII(Cfl^N^C)R]n'
_chemical_name_systematic        3-endo
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/cc13qhx7
_audit_creation_date             2015-02-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-09 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                87.393(3)
_cell_angle_beta                 71.112(3)
_cell_angle_gamma                80.062(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6132(9)
_cell_length_b                   14.7425(11)
_cell_length_c                   16.9669(13)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100
_cell_measurement_theta_max      65.57
_cell_measurement_theta_min      2.75
_cell_volume                     2707.0(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86638
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.735
_diffrn_reflns_theta_min         2.753
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.414
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.7591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane/DCM'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.594
_refine_diff_density_min         -2.829
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9371
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0672P)^2^+7.3349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8830
_reflns_number_total             9371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc03697b2.cif
_cod_data_source_block           cxy39_0m
_cod_depositor_comments          'Adding full bibliography for 1518821.cif.'
_cod_database_code               1518821
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.737
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C46 = C46-C47 = C47-C45 = C45A-C46A = C46A-C47A = C47A-C45A
 2.52 with sigma of 0.02
 C53-C51 = C53A-C51 = C59-C57 = C59A-C57
 2.52 with sigma of 0.02
 C65-C64 = C64-C63 = C63-C62 = C62-C61 = C61-C60
 1.54 with sigma of 0.02
 C44-C45A = C45-C44 = C44-C46A = C46-C44 = C44-C47A = C44-C47
 1.54 with sigma of 0.02
 C57-C58A = C57-C58 = C58-C59 = C58A-C59A = C53A-C52 = C53-C52
 1.54 with sigma of 0.02
 C65-C63 = C64-C62
 2.52 with sigma of 0.04
 C63-C61 = C62-C60
 2.52 with sigma of 0.04
3. Rigid bond restraints
 C65, C64, C63, C62, C61, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C65 \\sim C64 \\sim C63 \\sim C62 \\sim C61 \\sim C60: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C58) = Uanis(C58A)
Uanis(C59) = Uanis(C59A)
Uanis(C53) = Uanis(C53A)
Uanis(C45) = Uanis(C45A)
Uanis(C46) = Uanis(C46A)
Uanis(C47) = Uanis(C47A)
Uanis(C49) = Uanis(C50) = Uanis(C51)
5. Others
 Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(1)
 Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(1)
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(2)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(2)
 Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58C)=Sof(H58D)=Sof(C59A)=Sof(H59D)=
 Sof(H59E)=Sof(H59F)=1-FVAR(3)
 Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,
 H52B), C52(H52C,H52D), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
 C57(H57A,H57B), C57(H57C,H57D), C58(H58A,H58B), C58A(H58C,H58D), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C13(H13), C15(H15),
 C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C34(H34),
  C35(H35), C37(H37), C38(H38)
6.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C45(H45A,H45B,H45C), C45A(H45D,H45E,H45F), C46(H46A,H46B,H46C),
 C46A(H46D,H46E,H46F), C47(H47A,H47B,H47C), C47A(H47D,H47E,H47F), C53(H53A,H53B,
 H53C), C53A(H53D,H53E,H53F), C59(H59A,H59B,H59C), C59A(H59D,H59E,H59F),
 C60(H60A,H60B,H60C), C65(H65A,H65B,H65C)
;
_olex2_submission_special_instructions 'No special instructions were received'