Silver dithiocarbamates derived from amino acid esters.
Behling, Vreni; Heinrich, Jakob; Díaz, Dolores; Brohmer, Elias H. P.; Heinrich, Julian; Schlörer, Nils; Kupfer, Stephan; Kulak, Nora; Köhler, Phil; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12772–12783; doi:10.1039/d5dt01476j

data_7719229
_publ_section_title
;
 Silver dithiocarbamates derived from amino acid esters.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12772
_journal_page_last               12783
_journal_paper_doi               10.1039/d5dt01476j
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C7 H10 Ag N O2 S2'
_chemical_formula_sum            'C7 H10 Ag N O2 S2'
_chemical_formula_weight         312.15
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                87.658(5)
_cell_angle_beta                 87.531(4)
_cell_angle_gamma                89.135(4)
_cell_formula_units_Z            8
_cell_length_a                   5.7540(9)
_cell_length_b                   12.770(2)
_cell_length_c                   27.746(5)
_cell_measurement_reflns_used    9567
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.587
_cell_measurement_theta_min      2.213
_cell_volume                     2035.0(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33440
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         0.735
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.8539.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details
;
 Flack x determined using 3992 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         14192
_refine_ls_number_restraints     865
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0561
_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^)+11.8510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                11020
_reflns_number_total             14192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01476j2.cif
_cod_data_source_block           bn00596
_cod_depositor_comments
'Adding full bibliography for 7719229--7719231.cif.'
_cod_original_cell_volume        2034.9(6)
_cod_database_code               7719229
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.548
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C8)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C2(H2), C9(H9), C16(H16), C23(H23), C30(H30), C37(H37), C44(H44), C51(H51)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C24(H24A,H24B),
  C25(H25A,H25B), C26(H26A,H26B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C28(H28A,H28B,
 H28C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C56(H56A,
 H56B,H56C)
;
_shelx_res_checksum              6518
_shelx_hkl_checksum              25533
_olex2_date_sample_data_collection 2023-11-06
_olex2_date_sample_submission    2023-11-06
_olex2_submission_special_instructions 'No special instructions were received'