Ligand-controlled self-assembly of Ag(I) complexes with cyano-containing ligands and their tunable antimicrobial activities
Han, Jing; Ye, Na; Zhang, Xu; Yu, Zhong; Wang, Jun; Zhang, Yongdi; Wan, Yi; Inorganica Chimica Acta 512 (2020) 119873–; doi:10.1016/j.ica.2020.119873

data_1564087
_publ_section_title
;
 Ligand-controlled self-assembly of Ag(I) complexes with cyano-containing
 ligands and their tunable antimicrobial activities
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119873
_journal_paper_doi               10.1016/j.ica.2020.119873
_journal_volume                  512
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C20 H14 Ag2 F6 N2 O4, 2(H O0.5), 2(C12 H2 F8 O2)'
_chemical_formula_sum            'C44 H20 Ag2 F22 N2 O9'
_chemical_formula_weight         1354.36
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 91.9810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.6197(18)
_cell_length_b                   7.7014(5)
_cell_length_c                   23.3224(16)
_cell_measurement_reflns_used    7432
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3212
_cell_measurement_theta_min      2.7432
_cell_volume                     4598.9(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16129
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         1.841
_exptl_absorpt_coefficient_mu    1.001
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 3222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         7896
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0238P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0532
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                7536
_reflns_number_total             7896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           3
_cod_database_code               1564087
_shelx_estimated_absorpt_t_max   0.848
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Riding coordinates:
 O1W(H1W), O2W(H2W), O5(H5), O6(H6), O7(H7A), O8(H8A), C39(H39), C40(H40)
3.b Ternary CH refined with riding coordinates:
 C43(H43)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C41(H41)
3.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C44(H44A,H44B,H44C)
;
_shelx_res_checksum              18233
_shelx_hkl_checksum              72109
_olex2_submission_special_instructions 'No special instructions were received'