Phosphorus‒nitrogen compounds. Part 35. Syntheses, spectroscopic and electrochemical properties, and antituberculosis, antimicrobial and cytotoxic activities of mono-ferrocenyl-spirocyclotetraphosphazenes
Okumuş, Aytuğ; Elmas, Gamze; Cemaloğlu, Reşit; Aydın, Betül; Binici, Arzu; Şimşek, Hülya; Açık, Leyla; Türk, Mustafa; Güzel, Remziye; Kılıç, Zeynel; Hökelek, Tuncer; New J. Chem. 40 (2016) 5588–; doi:10.1039/C6NJ00204H

data_7055506
_publ_section_title
;
 Phosphorus--nitrogen compounds. Part 35. Syntheses, spectroscopic and
 electrochemical properties, and antituberculosis, antimicrobial and
 cytotoxic activities of mono-ferrocenyl-spirocyclotetraphosphazenes
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5588
_journal_paper_doi               10.1039/C6NJ00204H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C38 H66 Fe N12 P4'
_chemical_formula_sum            'C38 H66 Fe N12 P4'
_chemical_formula_weight         870.76
_chemical_name_systematic        4a
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-19 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.801(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.4714(6)
_cell_length_b                   11.0459(3)
_cell_length_c                   23.2196(4)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.22
_cell_volume                     8554.7(3)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28485
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2005'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.796
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.104
_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     490
_refine_ls_number_reflns         9427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0809P)^2^+52.4308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                7521
_reflns_number_total             9427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6nj00204h2.cif
_cod_data_source_block           14gyte210_zk_tmetpy_0m
_cod_depositor_comments
'Adding full bibliography for 7055505--7055506.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7055506