Multiresponsive Luminescent Cationic Cyclometalated Gold(III) Amphiphiles and Their Supramolecular Assembly.
Leung, Ming-Yi; Leung, Sammual Yu-Lut; Yim, King-Chin; Chan, Alan Kwun-Wa; Ng, Maggie; Yam, Vivian Wing-Wah; Journal of the American Chemical Society 141 (2019) 19466–19478; doi:10.1021/jacs.9b10607

data_4133747
_publ_section_title
;
 Multiresponsive Luminescent Cationic Cyclometalated Gold(III) Amphiphiles
 and Their Supramolecular Assembly.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19466
_journal_page_last               19478
_journal_paper_doi               10.1021/jacs.9b10607
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C29 H26 Au N2, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C32 H29 Au F3 N3 O3 S'
_chemical_formula_weight         789.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                92.4420(10)
_cell_angle_beta                 99.2230(10)
_cell_angle_gamma                98.6170(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3336(4)
_cell_length_b                   9.1601(4)
_cell_length_c                   19.8551(9)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.601
_cell_measurement_theta_min      2.417
_cell_volume                     1475.74(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon100 CMOS area detector'
_diffrn_detector_area_resol_mean 1024
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63196
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         2.254
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.113
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1192 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.5898.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_recrystallization_method
'The crystal was recrystallized from mixture of acetylnitrile and diethylether.'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.799
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00165(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+1.9731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6613
_reflns_number_total             6802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10607_si_002.cif
_cod_data_source_block           mo_chem0076_b0ma
_cod_depositor_comments
'Adding full bibliography for 4133746--4133747.cif.'
_cod_database_code               4133747
_shelx_estimated_absorpt_t_max   0.668
_shelx_estimated_absorpt_t_min   0.207
_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.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-05-27
_olex2_date_sample_submission    2015-05-05
_olex2_exptl_crystal_mounting_method
;
The crystal was coated in a thin film of Paraton-N oil and then 
mounted on a Cryoloop.
;
_olex2_submission_original_sample_id YAM-M068OTf
_olex2_submission_special_instructions 'No special instructions were received'