<i>cis</i>-ansa-2,4-Dichloro-2,4-[2,2'-methylenebis(4-nitrophenoxy)]-6,6-diphenylcyclo-2λ^5^,4λ^5^,6λ^5^-triphosphazatriene
Hökelek, Tuncer; Dal, Hakan; Kılıç, Zeynel; Acta Crystallographica Section E 57 (2001) o1063–o1066; doi:10.1107/S1600536801017056

data_2200595
_publ_section_title
<i>cis</i>-ansa-2,4-Dichloro-2,4-[2,2'-methylenebis(4-nitrophenoxy)]-6,6-diphenylcyclo-2\l^5^,4\l^5^,6\l^5^-triphosphazatriene
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1063
_journal_page_last               o1066
_journal_paper_doi               10.1107/S1600536801017056
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C25 H18 Cl2 N5 O6 P3'
_chemical_formula_moiety         'C25 H18 Cl2 N5 O6 P3'
_chemical_formula_sum            'C25 H18 Cl2 N5 O6 P3'
_chemical_formula_weight         648.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.702(7)
_cell_angle_beta                 105.515(7)
_cell_angle_gamma                94.503(7)
_cell_formula_units_Z            2
_cell_length_a                   9.9482(10)
_cell_length_b                   11.2184(10)
_cell_length_c                   12.8536(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1359.9(2)
_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 1.00
_diffrn_measured_fraction_theta_max 1.00
_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     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .029
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5465
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .467
_exptl_absorpt_correction_T_max  .933
_exptl_absorpt_correction_T_min  .873
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             660
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          .0919
_refine_ls_R_factor_gt           .0666
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.20P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2579
_reflns_number_gt                4666
_reflns_number_total             5465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6084.cif
_cod_data_source_block           I
_cod_database_code               2200595
_cod_database_fobs_code          2200595