1,1-(Biphenyl-2,2'-diyldioxy)-3,3,5,5-tetrakis(4-bromomethylphenoxy)cyclotriphosphazene
Han, Rui; Chai, Mei-Mei; Yang, Jun-Liang; Ye, Yong; Acta Crystallographica Section E 67 (2011) o1298–; doi:10.1107/S1600536811016047

data_2230559
_publ_section_title
;
 1,1-(Biphenyl-2,2'-diyldioxy)-3,3,5,5-tetrakis(4-bromomethylphenoxy)cyclotriphosphazene
;
_journal_coeditor_code           ZS2109
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1298
_journal_paper_doi               10.1107/S1600536811016047
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C40 H32 Br4 N3 O6 P3'
_chemical_formula_moiety         'C40 H32 Br4 N3 O6 P3'
_chemical_formula_sum            'C40 H32 Br4 N3 O6 P3'
_chemical_formula_weight         1063.24
_chemical_name_systematic
;
1,1-(Biphenyl-2,2'-diyldioxy)-3,3,5,5-tetrakis(4-
bromomethylphenoxy)cyclotriphosphazene
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.991(2)
_cell_length_b                   28.417(6)
_cell_length_c                   14.008(3)
_cell_measurement_reflns_used    7462
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      2.0649
_cell_volume                     4216.6(16)
_computing_cell_refinement       'XSCANS (Bruker, 2008)'
_computing_data_collection       'XSCANS (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4 CCD'
_diffrn_measurement_method       \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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52073
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0765
_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^)+(0.0761P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                6049
_reflns_number_total             9978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2109.cif
_cod_data_source_block           I
_cod_original_cell_volume        4216.7(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230559
_cod_database_fobs_code          2230559