Synthesis, structures and antimicrobial activity of copper derivatives of N-substituted imidazolidine-2-thiones: unusual bio-activity against Staphylococcus epidermidis and Enterococcus faecalis
Lobana, Tarlok S.; Aulakh, Jaspreet K.; Sood, Heena; Arora, Daljit S.; Garcia-Santos, Isabel; Kaur, Manpreet; Duff, Courtney E.; Jasinski, Jerry P.; New Journal of Chemistry 42 (2018) 9886–; doi:10.1039/C8NJ00206A

data_7057416
_publ_section_title
;
 Synthesis, structures and antimicrobial activity of copper derivatives of
 N-substituted imidazolidine-2-thiones: unusual bio-activity against
 Staphylococcus epidermidis and Enterococcus faecalis
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9886
_journal_paper_doi               10.1039/C8NJ00206A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C48 H54 Cu2 I2 N4 P2 S2'
_chemical_formula_sum            'C48 H54 Cu2 I2 N4 P2 S2'
_chemical_formula_weight         1193.89
_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
_audit_creation_date             2015-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                79.580(7)
_cell_angle_beta                 72.802(9)
_cell_angle_gamma                70.907(9)
_cell_formula_units_Z            1
_cell_length_a                   9.6418(12)
_cell_length_b                   10.5247(8)
_cell_length_c                   13.4048(12)
_cell_measurement_reflns_used    5085
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.4760
_cell_measurement_theta_min      3.6270
_cell_volume                     1222.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_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 0.994
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details
;
  1 omega  -41.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8050   57.0000   30.0000 33

  2 omega  -41.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -49.0000   -2.0000 83

  3 omega   39.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000   60.0000 26

  4 omega  -15.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000 -120.0000 79

  5 omega   61.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925 -178.0000 -150.0000 38

  6 omega  -31.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925    0.0000 -150.0000 122

  7 omega  -40.00    1.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -77.0000  -90.0000 41

  8 omega  -30.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -77.0000  120.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0713240000
_diffrn_orient_matrix_UB_12      0.0125303000
_diffrn_orient_matrix_UB_13      -0.0107029000
_diffrn_orient_matrix_UB_21      0.0312090000
_diffrn_orient_matrix_UB_22      -0.0545193000
_diffrn_orient_matrix_UB_23      -0.0319629000
_diffrn_orient_matrix_UB_31      -0.0204674000
_diffrn_orient_matrix_UB_32      -0.0447379000
_diffrn_orient_matrix_UB_33      0.0442589000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14548
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.853
_diffrn_reflns_theta_min         3.435
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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    1.622
_exptl_crystal_description       prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0102(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         8056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0321P)^2^+0.1321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6449
_reflns_number_total             8056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00206a2.cif
_cod_data_source_block           tsl-436
_cod_depositor_comments
'Adding full bibliography for 7057409--7057420.cif.'
_cod_database_code               7057416
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C30 H39 N4 S2 P I Cu'
_chemical_oxdiff_usercomment     'Lobana's TSL-436'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), 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), C24(H24)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              38429