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_7057418
_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         'C54 H50 Cu2 I2 N4 P2 S2'
_chemical_formula_sum            'C54 H50 Cu2 I2 N4 P2 S2'
_chemical_formula_weight         1261.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-25
_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                 106.826(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7515(2)
_cell_length_b                   20.6834(4)
_cell_length_c                   11.9733(3)
_cell_measurement_reflns_used    4379
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5050
_cell_measurement_theta_min      4.2640
_cell_volume                     2548.60(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
  1 omega   62.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4822   57.0000  -60.0000 40

  2 omega   40.00   99.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 59

  3 omega   47.00   90.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 43

  4 omega   44.00   77.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 33

  5 omega   40.00   85.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 45

  6 omega   40.00  137.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000    0.0000 97

  7 omega   91.00  176.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 85

  8 omega   41.00   82.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 41

  9 omega   43.00   80.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 37

 10 omega   39.00   83.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 44

 11 omega  -89.00  -39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000   30.0000 50

 12 omega -103.00  -39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000  -90.0000 64

 13 omega -101.00  -33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000   30.0000 68

 14 omega -102.00  -49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000  150.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1417435000
_diffrn_orient_matrix_UB_12      0.0236845000
_diffrn_orient_matrix_UB_13      0.0430949000
_diffrn_orient_matrix_UB_21      0.0203638000
_diffrn_orient_matrix_UB_22      -0.0395130000
_diffrn_orient_matrix_UB_23      0.1129248000
_diffrn_orient_matrix_UB_31      0.0436285000
_diffrn_orient_matrix_UB_32      -0.0585545000
_diffrn_orient_matrix_UB_33      -0.0588152000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9026
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.355
_diffrn_reflns_theta_min         4.275
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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    1.644
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00016(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   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0731P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4527
_reflns_number_total             4872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00206a2.cif
_cod_data_source_block           jpl-155-b
_cod_depositor_comments
'Adding full bibliography for 7057409--7057420.cif.'
_cod_original_cell_volume        2548.61(10)
_cod_database_code               7057418
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C36 H35 N4 S2 P I Cu'
_chemical_oxdiff_usercomment     'Lobana's JPL-155-B Recollected'
_reflns_odcompleteness_completeness 99.96
_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 C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27)
;