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_7249471
_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         'H3 N O3 S, C22 H23 F N3 O3, H2 O'
_chemical_formula_sum            'C22 H28 F N4 O7 S'
_chemical_formula_weight         511.54
_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
_audit_creation_date             2024-07-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-21 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                85.91(2)
_cell_angle_beta                 76.418(19)
_cell_angle_gamma                87.737(17)
_cell_formula_units_Z            2
_cell_length_a                   8.554(3)
_cell_length_b                   10.936(5)
_cell_length_c                   12.526(5)
_cell_measurement_reflns_used    4102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.746
_cell_measurement_theta_min      0.646
_cell_volume                     1135.8(8)
_computing_cell_refinement       'Bruker SHELXL'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43374
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.429
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6463
_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
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0454P)^2^+0.7295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4102
_reflns_number_total             5194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00738g2.cif
_cod_data_source_block           mo_ketsulf_0m_a_a
_cod_depositor_comments
'Adding full bibliography for 7249468--7249471.cif.'
_cod_database_code               7249471
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C11(H11A,H11B), C15(H15A,H15B), C14(H14A,H14B),
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C19(H19), C21(H21), C18(H18), C5(H5), C4(H4), C2(H2A), C3(H3A)
2.d Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C)
;
_shelx_res_checksum              15635
_shelx_hkl_checksum              52919
_olex2_submission_special_instructions 'No special instructions were received'