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_7064048
_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         'C21 H23 Cl5 Fe N5 P3'
_chemical_formula_sum            'C21 H23 Cl5 Fe N5 P3'
_chemical_formula_weight         671.45
_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   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                72.495(2)
_cell_angle_beta                 77.850(3)
_cell_angle_gamma                70.513(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9055(3)
_cell_length_b                   10.1484(3)
_cell_length_c                   16.3042(4)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.26
_cell_volume                     1314.81(7)
_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 0.999
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.320
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0243P)^2^+0.8840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4363
_reflns_number_total             4641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02457a2.cif
_cod_data_source_block           shelx
_cod_database_code               7064048
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.647
_shelx_estimated_absorpt_t_max   0.801
_shelx_res_checksum              41776