Self-assembly patterns of non-metalloid silver thiolates: structural, HR-ESI-MS and stability studies
Chupina, Anastasia; Abramov, Pavel A.; Yanshole, Vadim V.; Sulyaeva, Veronica S.; Kokovkin, Vasily; Sokolov, Maksim Nailyevich; Dalton Transactions  (2021) –; doi:10.1039/D1DT02398E

data_7708913
_publ_section_title
;
 Self-assembly patterns of non-metalloid silver thiolates: structural,
 HR-ESI-MS and stability studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02398E
_journal_year                    2021
_chemical_formula_sum            'C41 H86 Ag16 Br N8 O18 S8'
_chemical_formula_weight         3041.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.211(3)
_cell_angle_gamma                90
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_cell_length_b                   41.9711(12)
_cell_length_c                   15.2141(6)
_cell_measurement_reflns_used    12329
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.0600
_cell_measurement_theta_min      2.6790
_cell_volume                     11647.4(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31002
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.847
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_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_min         2.257
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             5788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         13848
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+1.1259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8388
_reflns_number_total             13848
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d1dt02398e2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708913
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.744
_shelx_res_checksum              31408
_shelx_hkl_checksum              98186
_shelx_fab_checksum              84979