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_7130614
_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            'C12 Bi Br8 O5'
_chemical_formula_weight         1072.34
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.16(13)
_cell_length_b                   25.16(13)
_cell_length_c                   13.98(7)
_cell_measurement_reflns_used    83501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.892
_cell_measurement_theta_min      0.057
_cell_volume                     8850(8)
_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 0.991
_diffrn_measured_fraction_theta_max 0.942
_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  0.5154
_diffrn_reflns_av_unetI/netI     0.2091
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            83501
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.892
_diffrn_reflns_theta_min         0.057
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.219
_exptl_crystal_description       needle
_exptl_crystal_F_000             1753
_refine_diff_density_max         0.042
_refine_diff_density_min         -0.053
_refine_diff_density_rms         0.010
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4171
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.2537
_refine_ls_R_factor_gt           0.2112
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+2.0578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4127
_refine_ls_wR_factor_ref         0.4293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3124
_reflns_number_total             4171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04209f4.cif
_cod_data_source_block           Bibrocathol-2-Tetragonal
_cod_original_cell_volume        8850(99)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7130614
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              73381
_shelx_hkl_checksum              1436