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_4316132
_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         'C30 H45 N8 O P3'
_chemical_formula_sum            'C30 H45 N8 O P3'
_chemical_formula_weight         626.65
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.884(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.8685(4)
_cell_length_b                   9.2096(1)
_cell_length_c                   28.8084(4)
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3076
_cell_measurement_theta_min      2.2732
_cell_volume                     6324.62(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker Kappa APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39818
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.9413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0507P)^2^+12.9126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                5039
_reflns_number_total             5573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic100781v_si_017.cif
_cod_data_source_block           compound_2f
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4316132