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_7232799
_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         'C40 H34 Ag N2 O P2 S, N O3, H2 O'
_chemical_formula_sum            'C40 H36 Ag N3 O5 P2 S'
_chemical_formula_weight         840.59
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-11 deposited with the CCDC.    2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.534(4)
_cell_angle_beta                 103.826(5)
_cell_angle_gamma                114.897(5)
_cell_formula_units_Z            2
_cell_length_a                   12.5062(7)
_cell_length_b                   13.1744(7)
_cell_length_c                   15.1280(7)
_cell_measurement_reflns_used    6377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3220
_cell_measurement_theta_min      4.1170
_cell_volume                     2092.7(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.979
_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     44.00  70.00   1.00    1.00    --   35.17 -99.00   0.00   26
  2  \w     46.00  73.00   1.00    1.00    --   35.17 -99.00  90.00   27
  3  \w     16.00  42.00   1.00    1.00    --   35.17 -99.00   0.00   26
  4  \w     43.00  73.00   1.00    1.00    --   35.17 -99.00-120.00   30
  5  \w     42.00 109.00   1.00    2.79    --  108.00 -94.00-120.00   67
  6  \w    104.00 135.00   1.00    2.79    --  108.00 -77.00 -90.00   31
  7  \w     56.00 109.00   1.00    2.79    --  108.00 -94.00  60.00   53
  8  \w     84.00 109.00   1.00    2.79    --  108.00 -94.00  90.00   25
  9  \w     81.00 108.00   1.00    2.79    --  108.00 -94.00 150.00   27
 10  \w     50.00 126.00   1.00    2.79    --  108.00 -30.00  90.00   76
 11  \w    125.00 174.00   1.00    2.79    --  108.00  45.00 150.00   49
 12  \w    123.00 162.00   1.00    2.79    --  108.00  61.00  60.00   39
 13  \w    121.00 163.00   1.00    2.79    --  108.00 111.00 120.00   42
 14  \w    107.00 133.00   1.00    2.79    --  108.00 111.00 150.00   26
 15  \w     94.00 120.00   1.00    2.79    --  108.00  45.00 150.00   26
 16  \w     76.00 178.00   1.00    2.79    --  108.00  15.00 120.00  102
 17  \w     90.00 168.00   1.00    2.79    --  108.00  61.00  30.00   78
 18  \w     80.00 107.00   1.00    1.00    --   35.17 178.00  30.00   27
 19  \w    -42.00  32.00   1.00    1.00    --  -33.50  19.00-180.00   74
 20  \w    -92.00 -58.00   1.00    1.00    --  -33.50 -57.00-180.00   34
 21  \w   -100.00 -12.00   1.00    1.00    --  -33.50 -77.00 -60.00   88
 22  \w    -99.00  -7.00   1.00    1.00    --  -33.50 -77.00  90.00   92
 23  \w   -103.00 -51.00   1.00    1.00    --  -33.50-178.00 -60.00   52
 24  \w   -105.00 -80.00   1.00    1.00    --  -33.50-178.00  30.00   25
 25  \w   -101.00  -7.00   1.00    1.00    --  -33.50 -19.00 150.00   94
 26  \w   -106.00 -76.00   1.00    1.00    --  -33.50 178.00  90.00   30
 27  \w     42.00 125.00   1.00    2.79    --  108.00 -45.00   0.00   83
 28  \w     47.00  73.00   1.00    2.79    --  108.00 -77.00 -90.00   26
 29  \w     44.00 110.00   1.00    2.79    --  108.00 -45.00-150.00   66
 30  \w     47.00  73.00   1.00    2.79    --  108.00 -94.00-150.00   26
 31  \w     38.00 114.00   1.00    2.79    --  108.00-111.00   0.00   76
 32  \w     43.00 116.00   1.00    2.79    --  108.00 -77.00 120.00   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      -0.0830598000
_diffrn_orient_matrix_UB_12      -0.0946797000
_diffrn_orient_matrix_UB_13      0.0372246000
_diffrn_orient_matrix_UB_21      0.1055560000
_diffrn_orient_matrix_UB_22      -0.0318189000
_diffrn_orient_matrix_UB_23      0.0309798000
_diffrn_orient_matrix_UB_31      0.0538066000
_diffrn_orient_matrix_UB_32      0.0911802000
_diffrn_orient_matrix_UB_33      0.0987919000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15670
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.221
_diffrn_reflns_theta_min         3.881
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26233
_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    1.334
_exptl_crystal_description       irregular
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.2793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6920
_reflns_number_total             7954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01804b2.cif
_cod_data_source_block           7
_cod_database_code               7232799
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C12 H12 O2 N2 S2 Cu'
_chemical_oxdiff_usercomment     'Lobana's JPL-248'
_shelx_estimated_absorpt_t_max   0.518
_shelx_estimated_absorpt_t_min   0.261
_reflns_odcompleteness_completeness 99.80
_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 N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N2A(H2A), C3A(H3A), C4A(H4A), C6A(H6A), C7A(H7A), C8A(H8A),
 C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 C16A(H16A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A),
 C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C30A(H30A),
 C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A), C36A(H36A), C37A(H37A),
 C38A(H38A), C39A(H39A), C40A(H40A)
;
_shelx_res_checksum              71013
_shelx_fab_checksum              76099
_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 2.900
_oxdiff_exptl_absorpt_empirical_full_min 0.654