Pronounced activity of aromatic selenocyanates against multidrug resistant ESKAPE bacteria
Nasim, Muhammad Jawad; Witek, Karolina; Kincses, Annamária; Abdin, Ahmad Yaman; Żesławska, Ewa; Marć, Małgorzata Anna; Gajdács, Márió; Spengler, Gabriella; Nitek, Wojciech; Latacz, Gniewomir; Karczewska, Elżbieta; Kieć-Kononowicz, Katarzyna; Handzlik, Jadwiga; Jacob, Claus; New Journal of Chemistry 43 (2019) 6021–; doi:10.1039/C9NJ00563C

data_7058241
_publ_section_title
;
 Pronounced activity of aromatic selenocyanates against multidrug
 resistant ESKAPE bacteria
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6021
_journal_paper_doi               10.1039/C9NJ00563C
_journal_volume                  43
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_sum            'C12 H9 N Se'
_chemical_formula_weight         246.16
_chemical_name_common            selenocyanate
_chemical_name_systematic
;
2-(selenocyanatomethyl)naphthalene
;
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-01-11T17:52:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-01-27 deposited with the CCDC.    2019-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.097(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2486(2)
_cell_length_b                   5.98390(10)
_cell_length_c                   20.4158(7)
_cell_measurement_reflns_used    2270
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.066
_cell_measurement_theta_min      3.547
_cell_volume                     1006.23(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0273256
_diffrn_orient_matrix_UB_12      -0.0292738
_diffrn_orient_matrix_UB_13      -0.0312404
_diffrn_orient_matrix_UB_21      -0.0528873
_diffrn_orient_matrix_UB_22      0.0808175
_diffrn_orient_matrix_UB_23      -0.0149267
_diffrn_orient_matrix_UB_31      0.0621812
_diffrn_orient_matrix_UB_32      0.081608
_diffrn_orient_matrix_UB_33      0.0035865
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4415
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.606
_diffrn_reflns_theta_min         3.548
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.686
_exptl_absorpt_correction_T_max  0.477
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       irregular
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.596
_exptl_crystal_size_mid          0.483
_exptl_crystal_size_min          0.253
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                1929
_reflns_number_total             2048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00563c2.cif
_cod_data_source_block           mj_18
_cod_depositor_comments
'Adding full bibliography for 7058240--7058241.cif.'
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               7058241
_shelxl_version_number           2013-4
_shelx_res_checksum              895