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_7057409
_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         'C42 H42 Cl Cu N2 P2 S'
_chemical_formula_sum            'C42 H42 Cl Cu N2 P2 S'
_chemical_formula_weight         767.76
_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   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                90
_cell_angle_beta                 105.560(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0220(4)
_cell_length_b                   20.5063(5)
_cell_length_c                   14.8412(5)
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.1780
_cell_measurement_theta_min      3.7480
_cell_volume                     3817.8(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 0.996
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details
;
  1 omega   -3.00   88.00   1.0000    7.1700
omega____ theta____ kappa____ phi______ frames
    -       25.9925   19.0000   60.0000 91

  2 omega   19.00   49.00   1.0000    7.1700
omega____ theta____ kappa____ phi______ frames
    -       25.9925   57.0000 -180.0000 30

  3 omega  -48.00  -21.00   1.0000    7.1700
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  -57.0000 -120.0000 27

  4 omega  -45.00  -18.00   1.0000    7.1700
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  -77.0000  150.0000 27

  5 omega   53.00   99.00   1.0000    7.1700
omega____ theta____ kappa____ phi______ frames
    -       25.9925 -178.0000  -60.0000 46

  6 omega  -44.00   55.00   1.0000    7.1700
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -19.0000 -150.0000 99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0540980000
_diffrn_orient_matrix_UB_12      0.0092784000
_diffrn_orient_matrix_UB_13      0.0178095000
_diffrn_orient_matrix_UB_21      -0.0104674000
_diffrn_orient_matrix_UB_22      0.0098775000
_diffrn_orient_matrix_UB_23      0.0424940000
_diffrn_orient_matrix_UB_31      0.0125373000
_diffrn_orient_matrix_UB_32      -0.0318328000
_diffrn_orient_matrix_UB_33      0.0184007000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31662
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.779
_diffrn_reflns_theta_min         3.018
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89146
_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    1.336
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         12752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0395P)^2^+1.9647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9523
_reflns_number_total             12752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00206a2.cif
_cod_data_source_block           tsl-435
_cod_depositor_comments
'Adding full bibliography for 7057409--7057420.cif.'
_cod_database_code               7057409
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C30 H39 N4 S2 P Cl Cu'
_chemical_oxdiff_usercomment     'Lobana's TSL-435'
_reflns_odcompleteness_completeness 99.84
_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),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              38831