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_7244647
_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         'C7 H13 Au N3 P S'
_chemical_formula_sum            'C7 H13 Au N3 P S'
_chemical_formula_weight         399.2
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_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             2021-11-09T11:22:53-00:00
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0240(6)
_cell_length_b                   11.6716(8)
_cell_length_c                   19.0849(12)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.88
_cell_measurement_wavelength     0.71073
_cell_volume                     2232.9(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.995
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57956
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.884
_diffrn_reflns_theta_min         3.426
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.468
_exptl_absorpt_correction_T_max  0.0294
_exptl_absorpt_correction_T_min  0.0068
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
        wR2(int) was 0.1160 before and 0.0460 after correction.
        The Ratio of minimum to maximum transmission is 0.2313.
        The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   0.484
_exptl_transmission_factor_min   0.23
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00042(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0173
_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^)+(0.0247P)^2^+3.7659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0
_reflns_number_gt                2601
_reflns_number_total             2656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra00368f2.cif
_cod_data_source_block           shelx
_cod_database_code               7244647
_shelx_estimated_absorpt_t_min   0.096
_shelx_estimated_absorpt_t_max   0.535