Structural insights into ketanserin salts with aliphatic acids and their physiochemical properties
Kenguva, Gowtham; Rekha Rout, Smruti; Shaikh, Tabrez R.; Baidya, Debjani; Shelke, Nikita; Sanphui, Palash; Dandela, Rambabu; CrystEngComm 26 (2024) 6260–6268; doi:10.1039/D4CE00738G

data_7249468
_publ_section_title
;
 Structural insights into ketanserin salts with aliphatic acids and their
 physiochemical properties
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              6260
_journal_page_last               6268
_journal_paper_doi               10.1039/D4CE00738G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C22 H23 F N3 O3,C4 H3 O4'
_chemical_formula_sum            'C26 H26 F N3 O7'
_chemical_formula_weight         511.50
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-21 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.69(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   21.965(1)
_cell_length_c                   16.468(1)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      0.974
_cell_volume                     2408.7(7)
_computing_cell_refinement       'Bruker SHELXL'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 quest photon detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49293
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.643
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1072
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.200
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0409P)^2^+1.1124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3809
_reflns_number_total             5537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00738g2.cif
_cod_data_source_block           ketfa_0m
_cod_depositor_comments
'Adding full bibliography for 7249468--7249471.cif.'
_cod_original_cell_volume        2408.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249468
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              20503
_shelx_hkl_checksum              73147