Silver derivatives of multi-donor heterocyclic thioamides as antimicrobial/anticancer agents: unusual bio-activity against methicillin resistant S. aureus, S. epidermidis, and E. faecalis and human bone cancer MG63 cell line
Aulakh, Jaspreet K.; Lobana, Tarlok S.; Sood, Henna; Arora, Daljit S.; Kaur, Raminderjit; Singh, Jatinder; Garcia-Santos, Isabel; Kaur, Manpreet; Jasinski, Jerry P.; RSC Advances 9 (2019) 15470–; doi:10.1039/C9RA01804B

data_7232795
_publ_section_title
;
 Silver derivatives of multi-donor heterocyclic thioamides as
 antimicrobial/anticancer agents: unusual bio-activity against methicillin
 resistant S. aureus, S. epidermidis, and E. faecalis and human bone
 cancer MG63 cell line
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              15470
_journal_paper_doi               10.1039/C9RA01804B
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C42 H39 Ag N3 O3 P2 S'
_chemical_formula_sum            'C42 H42 Ag N3 O3 P2 S'
_chemical_formula_weight         838.65
_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     dual
_audit_creation_date             2017-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-11-11 deposited with the CCDC.    2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                77.698(4)
_cell_angle_beta                 82.402(4)
_cell_angle_gamma                79.796(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5641(6)
_cell_length_b                   12.9718(7)
_cell_length_c                   15.3593(8)
_cell_measurement_reflns_used    5183
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1070
_cell_measurement_theta_min      3.6210
_cell_volume                     2014.12(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_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    -30.00   7.00   1.00    1.00    --  -33.50  37.00   0.00   37
  2  \w    -22.00  38.00   1.00    1.00    --  -33.50  19.00 -30.00   60
  3  \w    -34.00  54.00   1.00    1.00    --   35.17 -37.00-180.00   88
  4  \w     24.00  69.00   1.00    1.00    --   35.17 -99.00 -60.00   45
  5  \w     66.00  99.00   1.00    1.00    --   35.17-178.00-150.00   33
  6  \w     39.00  65.00   1.00    2.50    --  108.00-111.00-150.00   26
  7  \w     41.00  84.00   1.00    2.50    --  108.00 -77.00-120.00   43
  8  \w    105.00 131.00   1.00    2.50    --  108.00 -77.00-120.00   26
  9  \w     88.00 115.00   1.00    2.50    --  108.00-111.00-150.00   27
 10  \w     62.00 116.00   1.00    2.50    --  108.00-111.00 -30.00   54
 11  \w     85.00 111.00   1.00    2.50    --  108.00-106.00  73.00   26
 12  \w     65.00 104.00   1.00    2.50    --  108.00 -94.00  60.00   39
 13  \w     42.00 123.00   1.00    2.50    --  108.00 -77.00 120.00   81
 14  \w    113.00 174.00   1.00    2.50    --  108.00  15.00 -30.00   61
 15  \w    108.00 166.00   1.00    2.50    --  108.00  61.00-150.00   58
 16  \w    119.00 156.00   1.00    2.50    --  108.00 111.00 -90.00   37
 17  \w     70.00 105.00   1.00    2.50    --  108.00  15.00 -30.00   35
 18  \w     58.00 122.00   1.00    2.50    --  108.00 -45.00-150.00   64
 19  \w     40.00 125.00   1.00    2.50    --  108.00 -45.00   0.00   85
 20  \w    101.00 163.00   1.00    2.50    --  108.00  45.00  90.00   62
 21  \w    144.00 176.00   1.00    2.50    --  108.00  77.00 120.00   32
 22  \w    103.00 178.00   1.00    2.50    --  108.00 111.00 150.00   75
 23  \w     43.00 104.00   1.00    2.50    --  108.00 -30.00 150.00   61
 24  \w     46.00  95.00   1.00    2.50    --  108.00 -15.00  90.00   49
 25  \w     26.00  78.00   1.00    1.00    --   35.17-106.00  73.00   52
 26  \w     34.00  62.00   1.00    1.00    --   35.17 -77.00 150.00   28
 27  \w    -27.00  20.00   1.00    1.00    --   35.17 -77.00 150.00   47
 28  \w    -49.00  30.00   1.00    1.00    --  -33.50  57.00  90.00   79
 29  \w    -59.00   3.00   1.00    1.00    --  -33.50  77.00-150.00   62
 30  \w    -98.00 -25.00   1.00    1.00    --  -33.50 -77.00   0.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, Oxford diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0990786000
_diffrn_orient_matrix_UB_12      -0.0684407000
_diffrn_orient_matrix_UB_13      0.0550380000
_diffrn_orient_matrix_UB_21      -0.0138634000
_diffrn_orient_matrix_UB_22      -0.0435223000
_diffrn_orient_matrix_UB_23      -0.0835331000
_diffrn_orient_matrix_UB_31      0.1102926000
_diffrn_orient_matrix_UB_32      -0.0924882000
_diffrn_orient_matrix_UB_33      0.0252745000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14231
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.449
_diffrn_reflns_theta_min         4.143
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.720
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.290
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+2.2317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6347
_reflns_number_total             7658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01804b2.cif
_cod_data_source_block           2
_cod_database_code               7232795
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C30 H39 N5 S2 P O3 Ag'
_chemical_oxdiff_usercomment     'Lobana's JPL-237'
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C40A)=1-FVAR(1)
 Sof(C40)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C40(H40), C42(H42)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              60221
_olex2_exptl_crystal_mounting_method 'POLYMER 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 1.687
_oxdiff_exptl_absorpt_empirical_full_min 0.686