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_1544742
_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         'C26 H38 Au N2 P S'
_chemical_formula_sum            'C26 H38 Au N2 P S'
_chemical_formula_weight         638.58
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1mbsh7
_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                 97.2061(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4327(5)
_cell_length_b                   15.7628(7)
_cell_length_c                   12.9117(6)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.73
_cell_measurement_theta_min      2.80
_cell_volume                     2510.37(19)
_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_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27779
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.505
_diffrn_reflns_theta_max         67.505
_diffrn_reflns_theta_min         3.583
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.501
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.3663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1303 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.4865.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_recrystallization_method CH2Cl2/Hex
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.191
_refine_diff_density_min         -2.397
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0440P)^2^+10.1850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4336
_reflns_number_total             4420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc03775e2.cif
_cod_data_source_block           david177_0m-mon
_cod_depositor_comments
;Adding full bibliography for 1544742--1544744.cif.

 Adding full bibliography for 1544742--1544744.cif.
;
_cod_database_code               1544742
_shelx_estimated_absorpt_t_max   0.368
_shelx_estimated_absorpt_t_min   0.117
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(C2) = Uanis(C1) = Uanis(C6) = Uanis(C5) = Uanis(C4) = Uanis(C3)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C1(H1), C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C18(H18A,H18B), C14(H14A,H14B), C17(H17A,H17B), C4(H4A,H4B),
 C8(H8A,H8B), C2(H2A,H2B), C16(H16A,H16B), C10(H10A,H10B), C6(H6A,H6B), C3(H3A,
 H3B), C15(H15A,H15B), C5(H5A,H5B), C9(H9A,H9B), C11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), N2(H2), C22(H22), N1(H1A)
;
_shelx_res_checksum              88074
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'