Phosphorus–nitrogen compounds. Part 80. Design and synthesis of hybrid multiheterocyclic cyclotriphosphazene conjugates bearing unsymmetrical pendant arms: spectral and crystallographic characterization, bioactivity and structure–activity relationship (SAR) studies
Cemaloğlu, Reşit; Uzunalioğlu, Neşe; Akbaş, Hüseyin; Asmafiliz, Nuran; Kılıç, Zeynel; Sabah, Büşra Nur; Açık, Leyla; Hökelek, Tuncer; New Journal of Chemistry 49 (2025) 15866–15884; doi:10.1039/D5NJ02457A

data_7064049
_publ_section_title
;
 Phosphorus--nitrogen compounds. Part 80. Design and synthesis of hybrid
 multiheterocyclic cyclotriphosphazene conjugates bearing unsymmetrical
 pendant arms: spectral and crystallographic characterization, bioactivity
 and structure--activity relationship (SAR) studies
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15866
_journal_page_last               15884
_journal_paper_doi               10.1039/D5NJ02457A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C22 H25 Cl5 Fe N5 P3'
_chemical_formula_sum            'C22 H25 Cl5 Fe N5 P3'
_chemical_formula_weight         685.48
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-03 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.788(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2055(4)
_cell_length_b                   9.5292(3)
_cell_length_c                   22.4175(6)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.26
_cell_volume                     2801.20(14)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2012)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2012)'
_computing_data_reduction        <i>SAINT</i>
_computing_molecular_graphics    '<i>ORTEP-3</i> for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX publication routines (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.553
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.6683
_exptl_absorpt_correction_T_min  0.5497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0406P)^2^+0.8579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4408
_reflns_number_total             6414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02457a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7064049
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              64218