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_4303453
_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         'C26 H30 Cl4 Fe2 N5 P3'
_chemical_formula_sum            'C26 H30 Cl4 Fe2 N5 P3'
_chemical_formula_weight         758.96
_chemical_name_systematic
;
spiro(Butane-1,4-diamino)-[N,N'-bis(1-ferrocenyl-methyl)]-4,4,6,6tetrachloro-
cyclotriphosphazatriene  
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.19(2)
_cell_angle_beta                 79.75(2)
_cell_angle_gamma                88.62(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7820(2)
_cell_length_b                   11.5467(4)
_cell_length_c                   13.2829(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      4.3
_cell_volume                     1509.2(3)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6368
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.7981
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.3191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                4700
_reflns_number_total             6092
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic901039k_si_005_2.cif
_cod_data_source_block           compound_10
_cod_depositor_comments
;
 
Some geom_torsion_...  _geom_angle table entries were "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. Correctness of the alignment was checked using CIF validator,
cif_validate (rev. 1261).

Saulius Gra\<zulis
2010.04.24
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_cod_database_code               4303453