6',6'-Dichloro-3,3''-etheno-3,4,3'',4''-tetrahydro-2<i>H</i>-1,3-benzoxazine-2-spiro-2'-(2λ^5^,4λ^5^,6λ^5^-cyclotriphosphazene)-4'-spiro-2''-2<i>H</i>-1,3-benzoxazine
Tercan, Barış; Hökelek, Tuncer; Bilge, Selen; Natsagdorj, Amgalan; Demiriz, Şemsay; Kılıç, Zeynel; Acta Crystallographica Section E 60 (2004) o795–o797; doi:10.1107/S160053680400858X

data_2203678
_publ_section_title
6',6'-Dichloro-3,3''-etheno-3,4,3'',4''-tetrahydro-2<i>H</i>-1,3-benzoxazine-2-spiro-2'-(2\l^5^,4\l^5^,6\l^5^-cyclotriphosphazene)-4'-spiro-2''-2<i>H</i>-1,3-benzoxazine
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o795
_journal_page_last               o797
_journal_paper_doi               10.1107/S160053680400858X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C16 H16 Cl2 N5 O2 P3'
_chemical_formula_moiety         'C16 H16 Cl2 N5 O2 P3'
_chemical_formula_sum            'C16 H16 Cl2 N5 O2 P3'
_chemical_formula_weight         474.15
_chemical_name_systematic
;
6',6'-dichloro-3,3''etheno-3,4,3'',4''-tetrahydro-2H-1,3-benzoxazine-2-spiro-
2'-(2\l^5^,4\l^5^,6\l^5^-cyclotriphosphazene)-4'-spiro-2''-2H-1,3-benzoxazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.814(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8433(12)
_cell_length_b                   6.6557(14)
_cell_length_c                   20.1339(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1957.0(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.1325
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3747
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.730
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0823P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                1687
_reflns_number_total             3559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6239.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203678
_cod_database_fobs_code          2203678