Exploring the relationship between structure and activity in BODIPYs designed for antimicrobial phototherapy.
Hohlfeld, Benjamin F.; Gitter, Burkhard; Flanagan, Keith J.; Kingsbury, Christopher J.; Kulak, Nora; Senge, Mathias O.; Wiehe, Arno; Organic & biomolecular chemistry 18 (2020) 2416–2431; doi:10.1039/d0ob00188k

data_7157379
_publ_section_title
;
 Exploring the relationship between structure and activity in BODIPYs
 designed for antimicrobial phototherapy.
;
_journal_issue                   13
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2416
_journal_page_last               2431
_journal_paper_doi               10.1039/d0ob00188k
_journal_volume                  18
_journal_year                    2020
_chemical_formula_sum            'C21 H20 B F6 N3 O'
_chemical_formula_weight         455.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-02 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.747(3)
_cell_length_b                   9.3839(9)
_cell_length_c                   7.7982(8)
_cell_measurement_temperature    100(2)
_cell_volume                     2030.5(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25995
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.984
_diffrn_reflns_theta_min         2.170
_exptl_absorpt_coefficient_mu    0.130
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1736 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+1.0295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0895
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                4821
_reflns_number_total             5645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob00188k2.cif
_cod_data_source_block           cjk_009_mm2
_cod_depositor_comments
'Adding full bibliography for 7157379--7157380.cif.'
_cod_original_cell_volume        2030.5(3)
_cod_database_code               7157379
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              48571