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_7232798
_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         'C41 H34 Ag N4 P2 S, N O3'
_chemical_formula_sum            'C41 H34 Ag N5 O3 P2 S'
_chemical_formula_weight         846.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-11 deposited with the CCDC.    2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.830(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2210(3)
_cell_length_b                   25.4962(8)
_cell_length_c                   17.0609(5)
_cell_measurement_reflns_used    5549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2780
_cell_measurement_theta_min      5.1350
_cell_volume                     3939.6(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_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_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    -32.00   6.00   1.00    1.28    --   35.17 -77.00 -90.00   38
  2  \w     27.00  71.00   1.00    1.28    --   35.17 -99.00 -30.00   44
  3  \w     23.00  61.00   1.00    1.28    --   35.17 -77.00-150.00   38
  4  \w     45.00 113.00   1.00    5.15    --  108.00-111.00-180.00   68
  5  \w     49.00 125.00   1.00    5.15    --  108.00 -45.00-120.00   76
  6  \w     87.00 167.00   1.00    5.15    --  108.00  30.00 -30.00   80
  7  \w    144.00 173.00   1.00    5.15    --  108.00  61.00   0.00   29
  8  \w    107.00 133.00   1.00    5.15    --  108.00  61.00   0.00   26
  9  \w    111.00 170.00   1.00    5.15    --  108.00 111.00 -30.00   59
 10  \w    111.00 140.00   1.00    5.15    --  108.00 178.00-150.00   29
 11  \w     62.00 108.00   1.00    5.15    --  108.00 178.00-150.00   46
 12  \w     68.00 125.00   1.00    5.15    --  108.00 -30.00 150.00   57
 13  \w     41.00 116.00   1.00    5.15    --  108.00-111.00  60.00   75
 14  \w     50.00  75.00   1.00    5.15    --  108.00 -94.00 -30.00   25
 15  \w    -65.00 -39.00   1.00    1.28    --  -33.50-178.00-120.00   26
 16  \w   -105.00 -35.00   1.00    1.28    --  -33.50-178.00-180.00   70
 17  \w    -98.00 -23.00   1.00    1.28    --  -33.50 -57.00  30.00   75
 18  \w    -89.00 -33.00   1.00    1.28    --  -33.50 178.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, Oxford diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16236
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.402
_diffrn_reflns_theta_min         4.358
_exptl_absorpt_coefficient_mu    5.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28361
_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    1.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0696P)^2^+0.7480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6025
_reflns_number_total             7485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01804b2.cif
_cod_data_source_block           6
_cod_database_code               7232798
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2A(H2A), C1A(H1A), C3A(H3A), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A),
 C11A(H11A), C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A),
 C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C25A(H25A),
 C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C31A(H31A), C32A(H32A),
 C33A(H33A), C34A(H34A), C35A(H35A), C37A(H37A), C38A(H38A), C39A(H39A),
 C40A(H40A), C41A(H41A)
;
_shelx_res_checksum              55559
_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
;