Phosphorus–nitrogen compounds. Part 65. Novel diansa-spiro-cyclotetraphosphazenes: synthesis, characterization, bioactivity and electrochemical properties, and dye-sensitized solar cell fabrication studies
Mutlu, Gürcü; Okumuş, Aytuğ; Elmas, Gamze; Kılıç, Zeynel; Güzel, Remziye; Sabah, Büşra Nur; Açık, Leyla; Mergen, Hatice; Hökelek, Tuncer; New Journal of Chemistry 46 (2022) 18384–18401; doi:10.1039/D2NJ03001B

data_7061881
_publ_section_title
;
 Phosphorus--nitrogen compounds. Part 65. Novel
 diansa-spiro-cyclotetraphosphazenes: synthesis, characterization,
 bioactivity and electrochemical properties, and dye-sensitized solar cell
 fabrication studies
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18384
_journal_page_last               18401
_journal_paper_doi               10.1039/D2NJ03001B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C31 H36 Cl3 Fe N7 O3 P4'
_chemical_formula_sum            'C31 H36 Cl3 Fe N7 O3 P4'
_chemical_formula_weight         840.75
_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_method           SHELXL-2018/3
_audit_update_record
;
2022-08-17 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                87.910(4)
_cell_angle_beta                 79.914(3)
_cell_angle_gamma                69.632(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8784(7)
_cell_length_b                   11.6578(8)
_cell_length_c                   14.9903(10)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.23
_cell_volume                     1754.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0223
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29434
_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         27.482
_diffrn_reflns_theta_min         1.380
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         8017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0367P)^2^+1.0924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7367
_reflns_number_total             8017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03001b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7061881.cif.'
_cod_database_code               7061881
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              17349