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_7058240
_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_formula_moiety         'C7 H15 N Se'
_chemical_formula_sum            'C8 H7 N Se'
_chemical_formula_weight         196.11
_chemical_name_common            selenocyanate
_chemical_name_systematic
;
1-(selenocyanatomethyl)benzene
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-11-26T19:43:19-00:00
_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                 96.277(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.98800(10)
_cell_length_b                   7.4440(2)
_cell_length_c                   17.4880(5)
_cell_measurement_reflns_used    3244
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     774.85(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.1671556
_diffrn_orient_matrix_UB_12      -0.0134583
_diffrn_orient_matrix_UB_13      0.0054149
_diffrn_orient_matrix_UB_21      -0.0031988
_diffrn_orient_matrix_UB_22      -0.0440657
_diffrn_orient_matrix_UB_23      0.0538874
_diffrn_orient_matrix_UB_31      -0.0167095
_diffrn_orient_matrix_UB_32      -0.1261954
_diffrn_orient_matrix_UB_33      -0.0193942
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.977
_exptl_absorpt_coefficient_mu    4.763
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    18.73
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.5385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                1633
_reflns_number_total             1786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00563c2.cif
_cod_data_source_block           mj_11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058240--7058241.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7058240
_shelxl_version_number           2013-4
_shelx_res_checksum              97792