Crystal structure and Hirshfeld surface analysis of tri-aza-triborinotris[1,3,2]benzodi-aza-borole acetone disolvate.
Streeter, Cole; Wheeler, Kraig A.; Lamm, Ashley N.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1104–1108; doi:10.1107/S2056989023009337

data_2022932
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 tri-aza-triborinotris[1,3,2]benzodi-aza-borole acetone disolvate.
;
_journal_coeditor_code           EX2077
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1104
_journal_page_last               1108
_journal_paper_doi               10.1107/S2056989023009337
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C18 H15 B3 N6, 2C3 H6 O'
_chemical_formula_moiety         'C18 H15 B3 N6, 2(C3 H6 O)'
_chemical_formula_sum            'C24 H27 B3 N6 O2'
_chemical_formula_weight         463.94
_chemical_name_common
2,9,11,18,20,27-Hexaaza-1,10,19-triboraheptacyclo[18.7.0.0^2,10^.0^3,8^.0^11,19^.0^12,17^.0^21,26^]heptacosa-3(8),4,6,12(17),13,15,21(26),22,24-nonaene
_chemical_name_systematic
;
Triazatriborinotris[1,3,2]benzodiazaborole acetone disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                97.595(3)
_cell_angle_beta                 96.957(3)
_cell_angle_gamma                99.771(3)
_cell_formula_units_Z            2
_cell_length_a                   5.8357(4)
_cell_length_b                   13.6362(9)
_cell_length_c                   15.4653(10)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.325
_cell_measurement_theta_min      3.329
_cell_volume                     1189.13(14)
_computing_cell_refinement
;
SAINT-Plus V8.40B (Bruker, 2020)
;
_computing_data_collection
;
APEX4 Ver. 8.38A (Bruker, 2022)
;
_computing_data_reduction
;
SAINT-Plus Ve8.40B (Bruker, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
<i>SHELXL209/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '\k-geometry four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47276
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.636
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.55000000000000E-1
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     369
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0377P)^2^+0.3978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                4226
_reflns_number_total             4853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2077sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022932.cif.'
_cod_database_code               2022932
_cod_database_fobs_code          2022932
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.919
_shelx_hkl_checksum              95630
_shelx_res_checksum              13954