2-(2,6-Di-<i>tert</i>-butyl-4-methylphenoxy)-2,4,4,6,6,8,8-heptachlorocyclo-2λ^5^,4λ^5^,6λ^5^,8λ^5^-tetraphosphazatetraene
Hökelek, T.; Kiliç, A.; Begeç, S.; Kiliç, Z.; Yildiz, M.; Acta Crystallographica Section C 52 (1996) 3243–3246; doi:10.1107/S0108270196009420

data_2005701
_publ_section_title
2-(2,6-Di-<i>tert</i>-butyl-4-methylphenoxy)-2,4,4,6,6,8,8-heptachlorocyclo-2\l^5^,4\l^5^,6\l^5^,8\l^5^-tetraphosphazatetraene
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3243
_journal_page_last               3246
_journal_paper_doi               10.1107/S0108270196009420
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C15 H23 Cl7 N4 O P4'
_chemical_formula_sum            'C15 H23 Cl7 N4 O P4'
_chemical_formula_weight         647.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                71.81(1)
_cell_angle_beta                 73.87(1)
_cell_angle_gamma                73.61(1)
_cell_formula_units_Z            2
_cell_length_a                   10.029(1)
_cell_length_b                   11.051(1)
_cell_length_c                   13.794(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1362.9(2)
_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  0.014
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5665
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.98
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_method    none
_exptl_crystal_description       block-like
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.45
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3898
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/\s(F^2^), where \s(F^2^) = [\s(I)^2^ + (0.04F^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          3898
_reflns_number_total             5428
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1378.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^), where \s(F^2^) = [\s(I)^2^ + (0.04F^2^)^2^]^1/2^' 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^), where
\s(F^2^) = [\s(I)^2^ + (0.04F^2^)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005701