Triple helix and rod structures of the antiseptic drug bibrocathol revealed by electron crystallography
Svensson Grape, Erik; Willhammar, Tom; Inge, Andrew Ken; Chemical Communications  (2022) –; doi:10.1039/D2CC04209F

data_7130613
_publ_section_title
;
 Triple helix and rod structures of the antiseptic drug bibrocathol
 revealed by electron crystallography
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04209F
_journal_year                    2022
_chemical_formula_sum            'C60 Bi10 Br40 O25'
_chemical_formula_weight         6406.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-08-17 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.01(9)
_cell_length_b                   27.26(14)
_cell_length_c                   26.21(13)
_cell_measurement_reflns_used    120385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.841
_cell_measurement_theta_min      0.050
_cell_volume                     12113(11)
_computing_cell_refinement
;
Kabsch, W. (2010). XDS. Acta Crystallographica Section D:
Biological Crystallography, 66(2), 125-132.
;
_computing_data_collection
;
Stef Smeets, Bin Wang, Magdalena O. Cichocka, Jonas Angstrom, Wei Wan.
(2018, April 11). Instamatic (Version 0.6). Zenodo.
http://doi.org/10.5281/zenodo.1217026
;
_computing_data_reduction
;
Kabsch, W. (2010). XDS. Acta Crystallographica Section D:
Biological Crystallography, 66(2), 125-132.
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6'
_diffrn_measurement_method       'continuous rotation'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.2785
_diffrn_reflns_av_unetI/netI     0.2244
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            120385
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        0.841
_diffrn_reflns_theta_max         0.841
_diffrn_reflns_theta_min         0.050
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.513
_exptl_crystal_description       needle
_exptl_crystal_F_000             2453
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         18190
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.2979
_refine_ls_R_factor_gt           0.2346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1850P)^2^+54.7346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5186
_refine_ls_wR_factor_ref         0.5555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10695
_reflns_number_total             18190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04209f4.cif
_cod_data_source_block           Bibrocathol-1-Monoclinic
_cod_original_cell_volume        12113(105)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130613
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              21989
_shelx_hkl_checksum              52915