2,4,4,6,6-Pentachloro-2-(2,6-di-<i>tert</i>-butyl-4-methylphenoxy)cyclo-2λ^5^,4λ^5^,6λ^5^-triphosphazatriene
Hökelek, Tuncer; Kılıç, Adem; Begeç, Saliha; Kılıç, Zeynel; Acta Crystallographica Section C 55 (1999) 783–785; doi:10.1107/S0108270198016941

data_2008483
_publ_section_title
2,4,4,6,6-Pentachloro-2-(2,6-di-<i>tert</i>-butyl-4-methylphenoxy)cyclo-2\l^5^,4\l^5^,6\l^5^-triphosphazatriene
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              783
_journal_page_last               785
_journal_paper_doi               10.1107/S0108270198016941
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C15 H23 Cl5 N3 O P3'
_chemical_formula_sum            'C15 H23 Cl5 N3 O P3'
_chemical_formula_weight         531.56
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 110.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3860(10)
_cell_length_b                   22.5010(10)
_cell_length_c                   11.1140(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     2439.4(6)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5369
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.8
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.60
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3076
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .050
_reflns_number_observed          3076
_reflns_number_total             4938
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1395.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F)^2^]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2439.4(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008483