2,4-[2,2'-Methylenebis(4-nitrophenoxy)]-2,4,6,6-tetrachlorocyclo-2λ^5^,4λ^5^,6λ^5^-triphosphazatriene (ansa)
Hökelek, Tuncer; Akduran, Nurcan; Yıldız, Mustafa; Dal, Hakan; Kılıç, Zeynel; Acta Crystallographica Section C 56 (2000) 90–92; doi:10.1107/S0108270199012986

data_2010512
_publ_section_title
;2,4-[2,2'-Methylenebis(4-nitrophenoxy)]-2,4,6,6-tetrachlorocyclo-2\l^5^,4\l^5^,6\l^5^-triphosphazatriene
 (ansa)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              90
_journal_page_last               92
_journal_paper_doi               10.1107/S0108270199012986
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H8 Cl4 N5 O6 P3'
_chemical_formula_sum            'C13 H8 Cl4 N5 O6 P3'
_chemical_formula_weight         564.97
_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                 96.970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3170(10)
_cell_length_b                   8.0470(10)
_cell_length_c                   16.8020(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      42
_cell_measurement_theta_min      21
_cell_volume                     2189.8(3)
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .013
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4457
_diffrn_reflns_theta_max         74.3
_diffrn_standards_decay_%        'variation +- 1'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.391
_exptl_absorpt_correction_T_max  .228
_exptl_absorpt_correction_T_min  .156
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   'MolEN (Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .34
_refine_diff_density_min         -.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .85
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3072
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1 / [\s(F)^2^ + (0.02 F)^2^ + 1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .052
_reflns_number_gt                3072
_reflns_number_total             4457
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            bm1373.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^ + (0.02 F)^2^
+ 1] ' 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^ +
(0.02 F)^2^ + 1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2189.80(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010512