An insight into the structure of acebutolol tetraphenylborate: crystal structure and quantum chemical calculations.
Mansour, Ahmed M.; Mostafa, Gamal A. E.; Radacki, Krzysztof; Ali, Essam A.; Shehab, Ola R.; RSC advances 15 (2025) 3416–3426; doi:10.1039/d4ra07163h

data_7249915
_publ_section_title
;
 An insight into the structure of acebutolol tetraphenylborate: crystal
 structure and quantum chemical calculations.
;
_journal_issue                   5
_journal_name_full               'RSC advances'
_journal_page_first              3416
_journal_page_last               3426
_journal_paper_doi               10.1039/d4ra07163h
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C18 H29 N2 O4, C24 H20 B'
_chemical_formula_sum            'C42 H49 B N2 O4'
_chemical_formula_weight         656.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-09-09
_audit_creation_method           'CIF-fill 1.5e (K.Radacki, 2005-23)'
_audit_update_record
;
2024-10-04 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.45670(10)
_cell_length_b                   23.0603(3)
_cell_length_c                   12.78140(10)
_cell_measurement_reflns_used    23878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.4490
_cell_measurement_theta_min      3.4660
_cell_volume                     3670.71(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_data_collection
;
 CrysAlisPro system (CCD 42.102a 64-bit (release 15-09-2023))
;
_computing_data_reduction        'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)''
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     24.00  99.00   0.50    0.10    --   71.26-126.00-150.00  150
  2  \w     39.00  93.00   0.50    0.10    --   84.34-112.00 -90.00  108
  3  \w     20.00  86.00   0.50    0.10    --   58.45-126.00 -60.00  132
  4  \w     34.00  84.00   0.50    0.10    --   76.32 -95.00   0.00  100
  5  \w     16.00  66.00   0.50    0.10    --   58.45 -95.00   0.00  100
  6  \w     42.00  92.00   0.50    0.10    --   84.34 -95.00 -30.00  100
  7  \w     34.00  84.00   0.50    0.10    --   76.32 -95.00  30.00  100
  8  \w     16.00  66.00   0.50    0.10    --   58.45 -95.00  90.00  100
  9  \w     16.00  66.00   0.50    0.10    --   58.45 -95.00 150.00  100
 10  \w     34.00  84.00   0.50    0.10    --   76.32 -95.00  90.00  100
 11  \w     16.00  66.00   0.50    0.10    --   58.45 -95.00-150.00  100
 12  \w     38.00 109.00   0.50    0.10    --   58.45  15.00 -60.00  142
 13  \w     48.00 135.00   0.50    0.10    --   84.34  15.00-120.00  174
 14  \w     40.00 127.00   0.50    0.10    --   76.32  15.00-180.00  174
 15  \w     48.00 135.00   0.50    0.10    --   84.34  15.00 -30.00  174
 16  \w     38.00 109.00   0.50    0.10    --   58.45  15.00 120.00  142
 17  \w     40.00 127.00   0.50    0.10    --   76.32  15.00  60.00  174
 18  \w     38.00  83.00   0.50    0.10    --   58.45  15.00  30.00   90
 19  \w    -98.00 -22.00   0.50    0.10    --  -69.85 126.00-120.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1119599000
_diffrn_orient_matrix_UB_12      0.0229414000
_diffrn_orient_matrix_UB_13      -0.0325147000
_diffrn_orient_matrix_UB_21      -0.0370812000
_diffrn_orient_matrix_UB_22      -0.0064613000
_diffrn_orient_matrix_UB_23      0.1136287000
_diffrn_orient_matrix_UB_31      0.0374386000
_diffrn_orient_matrix_UB_32      0.0624032000
_diffrn_orient_matrix_UB_33      0.0236521000
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34099
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.868
_diffrn_reflns_theta_min         3.834
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.43.91a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_preparation
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.00089(10)
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7220
_refine_ls_number_restraints     292
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0501P)^2^+1.1740P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6546
_reflns_number_total             7220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra07163h2.cif
_cod_data_source_block           KR1147_AhMa_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249915
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.954
_shelx_res_checksum              27158
_shelx_hkl_checksum              62087