The interplay between fluorescence and phosphorescence with luminescent gold(i) and gold(iii) complexes bearing heterocyclic arylacetylide ligands.
Chan, Kaai Tung; Tong, Glenna So Ming; To, Wai-Pong; Yang, Chen; Du, Lili; Phillips, David Lee; Che, Chi-Ming; Chemical science 8 (2017) 2352–2364; doi:10.1039/c6sc03775e

data_1544744
_publ_section_title
;
 The interplay between fluorescence and phosphorescence with luminescent
 gold(i) and gold(iii) complexes bearing heterocyclic arylacetylide
 ligands.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              2352
_journal_page_last               2364
_journal_paper_doi               10.1039/c6sc03775e
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C39 H51 Au B F2 N2 P'
_chemical_formula_sum            'C39 H51 Au B F2 N2 P'
_chemical_formula_weight         824.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1mbsk9
_audit_creation_date             2016-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-19 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.5560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9501(6)
_cell_length_b                   25.1526(13)
_cell_length_c                   13.6349(7)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.02
_cell_measurement_theta_min      3.51
_cell_volume                     3665.6(3)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker X8 PROTEUM diffractometer'
_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  0.0657
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51256
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.527
_diffrn_reflns_theta_max         67.527
_diffrn_reflns_theta_min         3.514
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.261
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_recrystallization_method DCM/hexane
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.177
_refine_diff_density_min         -3.726
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6512
_refine_ls_number_restraints     488
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0520P)^2^+12.2880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6319
_reflns_number_total             6512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc03775e2.cif
_cod_data_source_block           david69_0m_mono
_cod_depositor_comments
;Adding full bibliography for 1544742--1544744.cif.

 Adding full bibliography for 1544742--1544744.cif.
;
_cod_database_code               1544744
_shelx_estimated_absorpt_t_max   0.790
_shelx_estimated_absorpt_t_min   0.733
_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
2. Restrained distances
 C34A-C38A = C38A-C36A
 2.45 with sigma of 0.02
 C39A-C35A = C35A-C37A
 2.45 with sigma of 0.02
 C39-C37 = C37-C35
 2.45 with sigma of 0.02
 C39A-C34A = C35A-C34A = C36A-C35A = C37A-C36A = C38A-C37A = C39A-C38A = C39-
 C38 = C39-C34 = C35-C34 = C36-C35 = C37-C36 = C38-C37
 1.53 with sigma of 0.02
 C38-C34 = C34-C36
 2.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Sof(C34A)=Sof(H34A)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C39A)=Sof(H39A)=
 Sof(H39B)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(C37A)=Sof(H37A)=Sof(H37B)=1-FVAR(1)
 Sof(C35)=Sof(H35C)=Sof(H35D)=Sof(C39)=Sof(H39C)=Sof(H39D)=Sof(C36)=Sof(H36C)=
 Sof(H36D)=Sof(C37)=Sof(H37C)=Sof(H37D)=Sof(C38)=Sof(H38C)=Sof(H38D)=Sof(C34)=
 Sof(H34)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C28(H28), C34A(H34A), C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C29(H29A,H29B), C25(H25A,H25B), C27(H27A,H27B), C24(H24A,
 H24B), C26(H26A,H26B), C33(H33A,H33B), C31(H31A,H31B), C32(H32A,H32B),
 C30(H30A,H30B), C36A(H36A,H36B), C39A(H39A,H39B), C35A(H35A,H35B), C35(H35C,
 H35D), C38A(H38A,H38B), C39(H39C,H39D), C36(H36C,H36D), C37A(H37A,H37B),
 C37(H37C,H37D), C38(H38C,H38D)
5.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C12(H12), C19(H19), C18(H18), C17(H17)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_shelx_res_checksum              29630
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 06/06/2014
_olex2_date_sample_submission    06/06/2014
_olex2_submission_original_sample_id PCy3AuBOD
_olex2_submission_special_instructions 'No special instructions were received'