Homochiral imidazolium-based dicarboxylate silver(I) compounds: synthesis, characterisation and antimicrobial properties
Carrasco, Carlos J.; Montilla, Francisco; Alvarez González, Eleuterio; Galindo, Agustin; Pérez-Aranda, María; Pajuelo, Eloisa; Alcudia, Ana; Dalton Transactions  (2022) –; doi:10.1039/D1DT04213K

data_7709718
_publ_section_title
;
 Homochiral imidazolium-based dicarboxylate silver(I) compounds:
 synthesis, characterisation and antimicrobial properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04213K
_journal_year                    2022
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C13 H19 Ag N2 O4'
_chemical_formula_sum            'C13 H19 Ag N2 O4'
_chemical_formula_weight         375.17
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-08 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9697(5)
_cell_length_b                   10.9697(5)
_cell_length_c                   11.8981(7)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.53
_cell_volume                     1431.75(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.37
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type
; 
 Bruker-AXS, D8 QUEST ECO, PHOTON II area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23660
_diffrn_reflns_point_group_measured_fraction_full 0.791
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_min         2.525
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
; 
 Flack x determined using 1183 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.005(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3329
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0183
_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^)+(0.0311P)^2^+0.3584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.570
_reflns_Friedel_fraction_full    0.662
_reflns_Friedel_fraction_max     0.580
_reflns_number_gt                3300
_reflns_number_total             3329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04213k2.cif
_cod_data_source_block           Twoc_
_cod_original_cell_volume        1431.75(16)
_cod_database_code               7709718
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.537
_shelx_estimated_absorpt_t_max   0.600
_shelx_res_checksum              60124
_shelx_hkl_checksum              36646