Five- and Six-Coordinated Silver(I) Complexes Derived from 2,6-(Pyridyl)iminodiadamantanes: Sustained Release of Bioactive Silver toward Bacterial Eradication.
Jimenez, Jorge; Chakraborty, Indranil; Del Cid, Anthony M.; Mascharak, Pradip K.; Inorganic chemistry 56 (2017) 4784–4787; doi:10.1021/acs.inorgchem.7b00621

data_4345846
_publ_section_title
;
 Five- and Six-Coordinated Silver(I) Complexes Derived from
 2,6-(Pyridyl)iminodiadamantanes: Sustained Release of Bioactive Silver
 toward Bacterial Eradication.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4784
_journal_page_last               4787
_journal_paper_doi               10.1021/acs.inorgchem.7b00621
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C54 H71 Ag N6, C F3 O3 S, 1.5(O)'
_chemical_formula_sum            'C55 H71 Ag F3 N6 O4.5 S'
_chemical_formula_weight         1084.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                66.2020(10)
_cell_angle_beta                 72.9930(10)
_cell_angle_gamma                69.8760(10)
_cell_formula_units_Z            4
_cell_length_a                   15.8278(8)
_cell_length_b                   19.4185(10)
_cell_length_c                   20.9508(11)
_cell_measurement_reflns_used    4161
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      17.59
_cell_measurement_theta_min      2.45
_cell_volume                     5442.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.1236
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47352
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.043
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_min         2.448
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0617 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.9051.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       plate
_exptl_crystal_F_000             2274
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         18955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.0794
_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^)+(0.1407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8821
_reflns_number_total             18955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00621_si_002.cif
_cod_data_source_block           xsc1739_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2020-06-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C110 H141 Ag2 F6 N12 O9 S2'
_cod_original_formula_weight         2169.20
_cod_original_formula_moiety
'C54 H70 Ag N6, C54 H71 Ag N6, 2(C F3 O3 S), 3(O)'
_cod_original_formula_units_Z            2
_cod_database_code               4345846
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C36(H36), C74(H74), C40(H40), C76(H76), C91(H91), C38(H38), C64(H64),
 C78(H78), C49(H49), C10(H10), C93(H93), C95(H95), C51(H51), C105(H105),
 C66(H66), C14(H14), C68(H68), C24(H24), C103(H103), C47(H47), C12(H12),
 C22(H22), C101(H101), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C43(H43A,H43B), C35(H35A,H35B), C80(H80A,H80B), C52(H52A,
 H52B), C63(H63A,H63B), C69(H69A,H69B), C90(H90A,H90B), C37(H37A,H37B),
 C73(H73A,H73B), C79(H79A,H79B), C42(H42A,H42B), C75(H75A,H75B), C97(H97A,H97B),
  C81(H81A,H81B), C96(H96A,H96B), C39(H39A,H39B), C71(H71A,H71B), C77(H77A,
 H77B), C46(H46A,H46B), C53(H53A,H53B), C104(H10A,H10B), C15(H15A,H15B),
 C92(H92A,H92B), C98(H98A,H98B), C65(H65A,H65B), C50(H50A,H50B), C17(H17A,H17B),
  C70(H70A,H70B), C13(H13A,H13B), C27(H27A,H27B), C108(H10C,H10D), C94(H94A,
 H94B), C107(H10E,H10F), C106(H10G,H10H), C16(H16A,H16B), C100(H10I,H10J),
 C19(H19A,H19B), C102(H10K,H10L), C67(H67A,H67B), C48(H48A,H48B), C9(H9A,H9B),
 C11(H11A,H11B), C23(H23A,H23B), C54(H54A,H54B), C26(H26A,H26B), C25(H25A,H25B),
  C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 N6(H6), C59(H59), C87(H87), C44(H44), C61(H61), C88(H88), C33(H33), C7(H7),
 C6(H6A), C60(H60), C55(H55), C31(H31), C83(H83), C56(H56), C2(H2), C29(H29),
 C30(H30), C85(H85), C4(H4), C84(H84), C3(H3)
;
_shelx_res_checksum              90679
_shelx_hkl_checksum              74456
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'