Complex formation of silver(I) ions with a glucosinolate derivative: structural and mechanistic insights into myrosinase-mimicking C-S bond cleavage.
Alba, Laurenzo D. V.; Hatanaka, Tsubasa; Franco, Francisco C.; Nojiri, Masaki; Noel, Marissa G.; Funahashi, Yasuhiro; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8292–8296; doi:10.1039/d1dt00695a

data_7707258
_publ_section_title
;
 Complex formation of silver(I) ions with a glucosinolate derivative:
 structural and mechanistic insights into myrosinase-mimicking C-S bond
 cleavage.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8292
_journal_page_last               8296
_journal_paper_doi               10.1039/d1dt00695a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C18 H21 Ag N O13 S2'
_chemical_formula_sum            'C18 H21 Ag N O13 S2'
_chemical_formula_weight         631.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-30 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.671(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7902(8)
_cell_length_b                   6.1119(2)
_cell_length_c                   23.7144(10)
_cell_measurement_reflns_used    4726
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.3770
_cell_measurement_theta_min      1.8340
_cell_volume                     2412.51(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -7.00  81.00   0.50    8.00    --   12.33  37.00 -60.00  176
  2  \w     47.00  80.00   0.50    8.00    --   12.33  57.00-150.00   66
  3  \w     -9.00  43.00   0.50    8.00    --   12.33  57.00-150.00  104
  4  \w    -32.00   0.00   0.50    8.00    --   -7.01 101.00 -36.00   64
  5  \w     -8.00  28.00   0.50    8.00    --   12.33-101.00-141.00   72
  6  \w      7.00  45.00   0.50    8.00    --   12.33 -99.00-180.00   76
  7  \w    -66.00 -10.00   0.50    8.00    --   12.33 -19.00 -90.00  112
  8  \w    -15.00  73.00   0.50    8.00    --   12.33  77.00  30.00  176
  9  \w     14.00  46.00   0.50    8.00    --   12.33 -99.00  60.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0058105000
_diffrn_orient_matrix_UB_12      -0.0019379000
_diffrn_orient_matrix_UB_13      -0.0280859000
_diffrn_orient_matrix_UB_21      -0.0126967000
_diffrn_orient_matrix_UB_22      0.1105630000
_diffrn_orient_matrix_UB_23      -0.0050629000
_diffrn_orient_matrix_UB_31      0.0402766000
_diffrn_orient_matrix_UB_32      0.0351205000
_diffrn_orient_matrix_UB_33      0.0143971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13878
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.447
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       needle
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 1207 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4763
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3448
_reflns_number_total             4763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00695a2.cif
_cod_data_source_block           alba200909
_cod_depositor_comments
'Adding full bibliography for 7707258--7707259.cif.'
_cod_original_cell_volume        2412.51(18)
_cod_database_code               7707258
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C19 H24 N1 O10 S2 Ag'
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.767
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(O10B) = Uiso(C5B) = Uiso(C6B) = Uiso(O11B) = Uiso(C32B) = Uiso(O33B)
3. Others
 Fixed Sof: O10B(0.33) H1B(0.33) H1A(0.67) H4B(0.33) H4A(0.67) C5B(0.33)
 C6A(0.67) O11A(0.67) H34A(0.67) H34B(0.67) H34C(0.67) H34D(0.33) H34E(0.33)
 H34F(0.33) O33B(0.33) O33A(0.67) C32A(0.67) O11B(0.33) C32B(0.33) C6B(0.33)
 O10A(0.67) C5A(0.67)
4.a Ternary CH refined with riding coordinates:
 C1(H1B), C1(H1A), C2(H2), C4(H4B), C4(H4A), C3(H3), C15(H15)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
4.c X=CH2 refined with riding coordinates:
 C16(H16A,H16B)
4.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C34(H34A,H34B,
 H34C), C34(H34D,H34E,H34F)
;
_shelx_res_checksum              91988
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.638