Phosphorus-Nitrogen Compounds. 18. Syntheses, Stereogenic Properties, Structural and Electrochemical Investigations, Biological Activities, and DNA Interactions of New Spirocyclic Mono- and Bisferrocenylphosphazene Derivatives
Nuran Asmafiliz; Zeynel Kiliç; Asli Öztürk; Tuncer Hökelek; L. Yasemin Koç; Leyla Açik; Özgül Kisa; Ali Albay; Zafer Üstündağ; Ali Osman Solak; Inorganic Chemistry 48 (2009) 10102–10116; doi:10.1021/ic901039k

data_4303452
_publ_section_title
;
Phosphorus-Nitrogen Compounds. 18. Syntheses, Stereogenic Properties,
Structural and Electrochemical Investigations, Biological Activities, and
DNA Interactions of New Spirocyclic Mono- and Bisferrocenylphosphazene
Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10102
_journal_page_last               10116
_journal_paper_doi               10.1021/ic901039k
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C15 H20 Cl4 Fe N5 P3'
_chemical_formula_sum            'C15 H20 Cl4 Fe N5 P3'
_chemical_formula_weight         560.92
_chemical_name_systematic
;

spiro(Butane-1,4-diamino)-[N-(1-ferrocenyl-methyl)]-
4,4,6,6-tetrachlorocyclotriphosphazatriene 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.8340(2)
_cell_length_b                   24.1107(4)
_cell_length_c                   16.0267(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.2
_cell_volume                     4572.83(14)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4628
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.8157
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0665P)^2^+1.8327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                3000
_reflns_number_total             4628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic901039k_si_005_1.cif
_cod_data_source_block           compound_7
_cod_depositor_comments
;
 
The geom_torsion_... table was corrupted beyond the possibility to
repair (multiple lines had spaces removed and fields were "glued"
together). The table was therefore deleted.

Some _geom_angle table entries were also "glued" together; these lines
were commented out and removed from deposition, to maintain alignment
of the rest of the values in the _geom_angle table.

Saulius Gra\<zulis
2010.04.18
;
_cod_database_code               4303452