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_7057415
_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         'C46 H50 Br2 Cu2 N4 P2 S2'
_chemical_formula_sum            'C46 H50 Br2 Cu2 N4 P2 S2'
_chemical_formula_weight         1071.86
_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             2015-02-03
_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                79.123(6)
_cell_angle_beta                 73.321(5)
_cell_angle_gamma                69.953(6)
_cell_formula_units_Z            1
_cell_length_a                   9.1793(5)
_cell_length_b                   10.2484(7)
_cell_length_c                   13.4319(9)
_cell_measurement_reflns_used    4283
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.8090
_cell_measurement_theta_min      3.6240
_cell_volume                     1131.34(13)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
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 0.995
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details
;
  1 omega  -32.00   95.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925    0.0000  -30.0000 127

  2 omega    8.00   64.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000   60.0000 56

  3 omega  -29.00   42.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -57.0000  -60.0000 71

  4 omega  -22.00    3.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  -77.0000 -180.0000 25

  5 omega  -23.00   65.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000 -180.0000 88

  6 omega  -58.00   -3.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  -77.0000  -90.0000 55

  7 omega   63.00   93.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925  178.0000 -180.0000 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Agilent'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0142636000
_diffrn_orient_matrix_UB_12      0.0674952000
_diffrn_orient_matrix_UB_13      0.0139026000
_diffrn_orient_matrix_UB_21      0.0451634000
_diffrn_orient_matrix_UB_22      -0.0299482000
_diffrn_orient_matrix_UB_23      0.0380921000
_diffrn_orient_matrix_UB_31      0.0702855000
_diffrn_orient_matrix_UB_32      0.0055439000
_diffrn_orient_matrix_UB_33      -0.0377568000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13541
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.882
_diffrn_reflns_theta_min         3.183
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59191
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         7448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0330P)^2^+0.1784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6134
_reflns_number_total             7448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00206a2.cif
_cod_data_source_block           jpl-130-e
_cod_depositor_comments
'Adding full bibliography for 7057409--7057420.cif.'
_cod_original_cell_volume        1131.33(14)
_cod_database_code               7057415
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C28 H35 N4 S2 P Br Cu'
_chemical_oxdiff_usercomment     'Lobana's JPL-130-E Recollect old way'
_reflns_odcompleteness_completeness 99.83
_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)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              42296
_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id 'JPL 130 E'
_olex2_submission_special_instructions 'No special instructions were received'