Spontaneous in situ generation of photoemissive aurophilic oligomers in water solution based on the 2-thiocytosine ligand
Blasco, Daniel; Rodríguez-Castillo, María; Olmos, M. Elena; Monge, Miguel; López-de-Luzuriaga, José M.; RSC Advances 12 (2022) 8466–8473; doi:10.1039/D2RA00368F

data_7244648
_publ_section_title
;
 Spontaneous in situ generation of photoemissive aurophilic oligomers in
 water solution based on the 2-thiocytosine ligand
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              8466
_journal_page_last               8473
_journal_paper_doi               10.1039/D2RA00368F
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C12 H22 AU2 F3 O2 P2 S, 0.25(H2 O)'
_chemical_formula_sum            'C12 H22.5 Au2 F3 N3 O2.25 P2 S'
_chemical_formula_weight         789.76
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2021-11-09T17:44:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-11-22 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.051(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.087(2)
_cell_length_b                   17.9784(17)
_cell_length_c                   12.3196(11)
_cell_measurement_reflns_used    9733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.95
_cell_measurement_wavelength     0.71073
_cell_volume                     4442.7(7)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            133062
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.961
_diffrn_reflns_theta_min         2.791
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.468
_exptl_absorpt_correction_T_max  0.0294
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2016/2 (Bruker,2016) was used for absorption correction.
        wR2(int) was 0.1370 before and 0.0934 after correction.
        The Ratio of minimum to maximum transmission is 0.2721.
        The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       \^A''plate'
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.014
_refine_diff_density_max         2.399
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     463
_refine_ls_number_reflns         10624
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+53.4193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0
_reflns_number_gt                7699
_reflns_number_total             10624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra00368f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        4442.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H22.50 Au2 F3 N3 O2.25 P2 S'
_cod_database_code               7244648
_shelx_estimated_absorpt_t_min   0.068
_shelx_estimated_absorpt_t_max   0.834