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_7232796
_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 H33 Ag N2 P2 S, C H4 O'
_chemical_formula_sum            'C41 H37 Ag N2 O P2 S'
_chemical_formula_weight         775.59
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-17
_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                77.466(4)
_cell_angle_beta                 78.784(4)
_cell_angle_gamma                78.993(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1240(4)
_cell_length_b                   13.4635(6)
_cell_length_c                   14.1829(6)
_cell_measurement_reflns_used    6589
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.6260
_cell_measurement_theta_min      3.1130
_cell_volume                     1828.61(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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      173(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 0.891
_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    -37.00  54.00   1.00    1.34    --   26.15 -19.00 -60.00   91
  2  \w     23.00  49.00   1.00    1.34    --   26.15 -99.00   0.00   26
  3  \w     15.00  61.00   1.00    1.34    --   26.15 -99.00  60.00   46
  4  \w     27.00  53.00   1.00    1.34    --   26.15 -77.00  90.00   26
  5  \w    -41.00  -8.00   1.00    1.34    --   26.15 -77.00  90.00   33
  6  \w    -41.00  20.00   1.00    1.34    --   26.15 -37.00  90.00   61
  7  \w    -60.00   1.00   1.00    1.34    --  -23.96 -77.00 -90.00   61
  8  \w     -1.00  93.00   1.00    1.34    --   26.15  77.00-150.00   94
;
_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      0.0352960000
_diffrn_orient_matrix_UB_12      0.0051339000
_diffrn_orient_matrix_UB_13      -0.0487988000
_diffrn_orient_matrix_UB_21      0.0020985000
_diffrn_orient_matrix_UB_22      -0.0533594000
_diffrn_orient_matrix_UB_23      0.0016629000
_diffrn_orient_matrix_UB_31      -0.0631136000
_diffrn_orient_matrix_UB_32      0.0108054000
_diffrn_orient_matrix_UB_33      -0.0177300000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21420
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.753
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (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    1.409
_exptl_crystal_description       irregular
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0032(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9569
_reflns_number_total             12042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01804b2.cif
_cod_data_source_block           8
_cod_original_cell_volume        1828.62(14)
_cod_database_code               7232796
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C41 H34 N2 O3 S P2 Ag'
_chemical_oxdiff_usercomment     'Lobana's JPL-283'
_shelx_estimated_absorpt_t_max   0.844
_shelx_estimated_absorpt_t_min   0.789
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40)
2.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
2.c Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_shelx_res_checksum              41845
_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 1.092
_oxdiff_exptl_absorpt_empirical_full_min 0.919