Development of structurally extended benzosiloxaboroles ‒ synthesis and in vitro biological evaluation
Pacholak, P.; Krajewska, J.; Wińska, P.; Dunikowska, J.; Gogowska, U.; Mierzejewska, J.; Durka, K.; Woźniak, K.; Laudy, A. E.; Luliński, S.; RSC Advances 11 (2021) 25104–25121; doi:10.1039/D1RA04127D

data_7243255
_publ_section_title
;
 Development of structurally extended benzosiloxaboroles -- synthesis and
 in vitro biological evaluation
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              25104
_journal_page_last               25121
_journal_paper_doi               10.1039/D1RA04127D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety
'2(C32 H36 B4 Cl4 F8 K5 O12 Si4), 4(O0.50), 2(O)'
_chemical_formula_sum            'C64 H72 B8 Cl8 F16 K10 O29 Si8'
_chemical_formula_weight         2595.01
_space_group_crystal_system      tetragonal
_space_group_IT_number           84
_space_group_name_Hall           '-P 4c'
_space_group_name_H-M_alt        'P 42/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7599(4)
_cell_length_b                   16.7599(4)
_cell_length_c                   19.4746(9)
_cell_measurement_reflns_used    14069
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.4880
_cell_measurement_theta_min      2.6350
_cell_volume                     5470.3(3)
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21796
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.256
_diffrn_reflns_theta_min         2.636
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.482
_refine_diff_density_min         -2.189
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.2627
_refine_ls_R_factor_gt           0.2600
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+551.3037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4690
_refine_ls_wR_factor_ref         0.4704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5086
_reflns_number_total             5221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra04127d2.cif
_cod_data_source_block           8
_cod_original_cell_volume        5470.3(4)
_cod_database_code               7243255
_shelxl_version_number           2013-4
_shelx_res_checksum              91145