Assembly-dependent thermochromic and photochromic luminescence in pentiptycene-based homoleptic gold(I) alkynyl clusters [(AuCCR)<sub><i>n</i></sub>].
Hsu, Ying-Feng; Cheng, Shih-Ying; Cheng, Che-An; Kang, Yu-Hsuan; Liu, Yi-Hung; Kong, Kien Voon; Yang, Jye-Shane; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15581–15587; doi:10.1039/d5dt02075a

data_1575840
_publ_section_title
;
 Assembly-dependent thermochromic and photochromic luminescence in
 pentiptycene-based homoleptic gold(I) alkynyl clusters
 [(AuC&#xe002;CR)<sub><i>n</i></sub>].
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15581
_journal_page_last               15587
_journal_paper_doi               10.1039/d5dt02075a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C280 H258 Au6 Cl8 O6'
_chemical_formula_weight         5184.25
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-29 deposited with the CCDC.	2025-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                81.7348(18)
_cell_angle_beta                 79.7347(16)
_cell_angle_gamma                72.6396(16)
_cell_formula_units_Z            2
_cell_length_a                   19.0646(13)
_cell_length_b                   21.1749(14)
_cell_length_c                   30.677(2)
_cell_measurement_reflns_used    9776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.18
_cell_volume                     11576.5(13)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            411280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.747
_diffrn_reflns_theta_min         1.289
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.939
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       prism
_exptl_crystal_F_000             5192
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.836
_refine_diff_density_min         -2.772
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2552
_refine_ls_number_reflns         59744
_refine_ls_number_restraints     687
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                48368
_reflns_number_total             59744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02075a2.cif
_cod_data_source_block           1G66
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575839--1575840.cif.
;
_cod_original_cell_volume        11576.5(14)
_cod_database_code               1575840
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.506
_shelx_estimated_absorpt_t_max   0.694
_shelx_res_checksum              45670
_shelx_hkl_checksum              36403
_shelx_fab_checksum              64227