Syntheses, structural characterization and biological activities of spiro-ansa-spiro-cyclotriphosphazenes
Başterzi, Nisan Sevin; Bilge Koçak, Selen; Okumuş, Aytuğ; Kılıç, Zeynel; Hökelek, Tuncer; Çelik, Ömer; Türk, Mustafa; Koç, L. Yasemin; Açık, Leyla; Aydın, Betül; New J. Chem. 39 (2015) 8825–; doi:10.1039/C5NJ01530H

data_7055097
_publ_section_title
;
 Syntheses, structural characterization and biological activities of
 spiro-ansa-spiro-cyclotriphosphazenes
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              8825
_journal_paper_doi               10.1039/C5NJ01530H
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C18 H20 Cl2 N5 O2 P3, C6 H6'
_chemical_formula_sum            'C24 H26 Cl2 N5 O2 P3'
_chemical_formula_weight         580.31
_chemical_name_systematic
;
 ?
;
_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
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                72.336(3)
_cell_angle_beta                 89.163(3)
_cell_angle_gamma                65.679(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6261(3)
_cell_length_b                   10.9469(3)
_cell_length_c                   14.6288(4)
_cell_measurement_reflns_used    4709
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.34
_cell_volume                     1327.63(8)
_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, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.769
_diffrn_measured_fraction_theta_max 0.769
_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  0.0083
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5317
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.9556
_exptl_absorpt_correction_T_min  0.8941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2005'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.3706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                3494
_reflns_number_total             4770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5nj01530h2.cif
_cod_data_source_block           matrix_0m
_cod_depositor_comments          'Adding full bibliography for 7055097.cif.'
_cod_original_cell_volume        1327.63(7)
_cod_database_code               7055097