Structure of 1:1 clathrate between tris(2,3-naphthalenedioxy)cyclotriphosphazene and <i>p</i>-xylene
Kubono, K.; Asaka, N.; Isoda, S.; Kobayashi, T.; Taga, T.; Acta Crystallographica Section C 49 (1993) 404–406; doi:10.1107/S0108270192009089

data_2002018
_publ_section_title
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 Structure of 1:1 clathrate between
 tris(2,3-naphthalenedioxy)cyclotriphosphazene and <i>p</i>-xylene
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              404
_journal_page_last               406
_journal_paper_doi               10.1107/S0108270192009089
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C30 H18 N3 O6 P3, C8 H10'
_chemical_formula_sum            'C38 H28 N3 O6 P3'
_chemical_formula_weight         715.58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.609(4)
_cell_length_b                   13.705(7)
_cell_length_c                   23.535(6)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      17.1
_cell_volume                     3422(2)
_diffrn_measurement_device       'Rigaku AFC-5RU'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5256
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 56
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.034
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      1.38
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.42
_refine_ls_goodness_of_fit_obs   2.24
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2200
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         0.4
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+(0.023F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0484
_reflns_number_observed          2231
_reflns_number_total             2768
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1012.cif
_cod_data_source_block           as1012_structure_1_of_1
_cod_depositor_comments
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 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+(0.023F~o~)^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^2^(F~o~)+(0.023F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2002018