Phosphorus-Nitrogen Compounds. 21. Syntheses, Structural Investigations, Biological Activities, and DNA Interactions of New N/O Spirocyclic Phosphazene Derivatives. The NMR Behaviors of Chiral Phosphazenes with Stereogenic Centers upon the Addition of Chiral Solvating Agents
Muhammet Işiklan; Nuran Asmafiliz; Ezgi Elif Özalp; Elif Ece İlter; Zeynel Kiliç; Bünyemin Çoşut; Serkan Yeşilot; Adem Kiliç; Asli Öztürk; Tuncer Hökelek; L. Yasemin Koç Bilir; Leyla Açik; Emel Akyüz; Inorganic Chemistry 49 (2010) 7057–7071; doi:10.1021/ic100781v

data_4316131
_publ_section_title
;
 Phosphorus-Nitrogen Compounds. 21. Syntheses, Structural Investigations,
 Biological Activities, and DNA Interactions of New N/O Spirocyclic
 Phosphazene Derivatives. The NMR Behaviors of Chiral Phosphazenes with
 Stereogenic Centers upon the Addition of Chiral Solvating Agents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7057
_journal_page_last               7071
_journal_paper_doi               10.1021/ic100781v
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C8 H9 Cl4 N4 O P3'
_chemical_formula_sum            'C8 H9 Cl4 N4 O P3'
_chemical_formula_weight         411.90
_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                84.618(3)
_cell_angle_beta                 77.680(4)
_cell_angle_gamma                74.287(5)
_cell_formula_units_Z            4
_cell_length_a                   8.5545(4)
_cell_length_b                   12.1377(3)
_cell_length_c                   16.6964(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      5.8
_cell_volume                     1629.21(11)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_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 0.999
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7065
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.833
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.051(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0749
_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^)+(0.1139P)^2^+0.6743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                4884
_reflns_number_total             6603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic100781v_si_016.cif
_cod_data_source_block           compound_2e
_cod_database_code               4316131