Phosphorus–nitrogen compounds. Part 64. Comparative reactions of spiro and ansa (N/O) cyclotetraphosphazenes with bulky (4-fluorobenzyl) N/N and N/O donor type bidentate reagents: structure, stereogenic properties and cytotoxic activity studies
Elmas, Gamze; Binici, Arzu; Yakut, Mehtap; Okumuş, Aytuğ; Kılıç, Zeynel; Çoşut, Bünyemin; Hökelek, Tuncer; Çerçi, Nebahat Aytuna; Açık, Leyla; New Journal of Chemistry 46 (2022) 16096–16113; doi:10.1039/D2NJ02280J

data_7061673
_publ_section_title
;
 Phosphorus--nitrogen compounds. Part 64. Comparative reactions of spiro
 and ansa (N/O) cyclotetraphosphazenes with bulky (4-fluorobenzyl) N/N and
 N/O donor type bidentate reagents: structure, stereogenic properties and
 cytotoxic activity studies
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16096
_journal_page_last               16113
_journal_paper_doi               10.1039/D2NJ02280J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C24 H29 Cl4 F Fe N6 O2 P4'
_chemical_formula_sum            'C24 H29 Cl4 F Fe N6 O2 P4'
_chemical_formula_weight         774.06
_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
;
2022-06-14 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                71.075(2)
_cell_angle_beta                 88.051(3)
_cell_angle_gamma                85.084(3)
_cell_formula_units_Z            4
_cell_length_a                   13.7476(3)
_cell_length_b                   15.1011(4)
_cell_length_c                   16.5961(4)
_cell_measurement_reflns_used    1255
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.55
_cell_measurement_theta_min      2.26
_cell_volume                     3247.11(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, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.2240
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20345
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.297
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1867
_refine_ls_R_factor_gt           0.0786
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.2163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4832
_reflns_number_total             11056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02280j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061673--7061674.cif.'
_cod_database_code               7061673
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              53758