A Benzimidazolium-Based Organic Cage with Antimicrobial Activity
La Cognata, Sonia; Armentano, Donatella; Marchesi, Nicoletta; Grisoli, Pietro; Pascale, Alessia; Kieffer, Marion; Taglietti, Angelo; Davis, Anthony P.; Amendola, Valeria; Chemistry 4 (2022) 855–864; doi:10.3390/chemistry4030061

data_1567584
_publ_section_title
;
 A Benzimidazolium-Based Organic Cage with Antimicrobial Activity
;
_journal_issue                   3
_journal_name_full               Chemistry
_journal_page_first              855
_journal_page_last               864
_journal_paper_doi               10.3390/chemistry4030061
_journal_volume                  4
_journal_year                    2022
_chemical_formula_sum            'C69 H63 F18 N8 P3'
_chemical_formula_weight         1439.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-05-09
_audit_creation_method           'XIA2 0.5.888-g60b80504-dials-1.14'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9197(2)
_cell_length_b                   14.8105(2)
_cell_length_c                   21.4828(2)
_cell_measurement_reflns_used    15112
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      25.1574196331
_cell_measurement_theta_min      0.778850005993
_cell_volume                     6656.04(13)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.14.4-g2bcc3b6ac-release'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.4-g2bcc3b6ac-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.888-g60b80504-dials-1.14 (Winter, G., 2010)
;
_computing_molecular_graphics    'CRYSTAL MAKER'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      230(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44202
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         30.836
_diffrn_reflns_theta_min         1.619
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.967711710141
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.072: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.643
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details
;
 Flack x determined using 3426 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.29(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.475
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         20389
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.482
_refine_ls_R_factor_all          0.2046
_refine_ls_R_factor_gt           0.1627
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4143
_refine_ls_wR_factor_ref         0.4433
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.909
_reflns_Friedel_fraction_max     0.814
_reflns_number_gt                9779
_reflns_number_total             20389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1PF6.cif
_cod_data_source_block           cage3
_cod_database_code               1567584
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35467
_shelx_hkl_checksum              10750