#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002018.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2002018 loop_ _publ_author_name 'Kubono, K.' 'Asaka, N.' 'Isoda, S.' 'Kobayashi, T.' 'Taga, T.' _publ_section_title ; Structure of 1:1 clathrate between tris(2,3-naphthalenedioxy)cyclotriphosphazene and p-xylene ; _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 ; 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 ; _cod_database_code 2002018 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z P1 P .01199(6) .73229(5) .69157(3) P2 P .0 .55760(6) .75 N1 N .0109(2) .61750(10) .69349(8) N2 N .0 .7869(2) .75 O1 O -.0920(2) .77100(10) .64772(7) O2 O .1333(2) .77040(10) .65776(7) O3 O -.1128(2) .48010(10) .74550(8) C1 C -.0900(2) .8315(2) .54950(10) C2 C -.0326(2) .8036(2) .59800(10) C3 C .0980(2) .8044(2) .60390(10) C4 C .1755(2) .8326(2) .56190(10) C5 C .1957(3) .8910(2) .46300(10) C6 C .1416(3) .9168(2) .41300(10) C7 C .0113(3) .9163(2) .40660(10) C8 C -.0639(3) .8898(2) .45060(10) C9 C -.0123(3) .8615(2) .50360(10) C10 C .1207(3) .8621(2) .50970(10) C11 C -.1333(2) .3025(2) .74490(10) C12 C -.0654(2) .3852(2) .74760(10) C13 C -.0654(3) .0365(2) .74780(10) C14 C -.1292(3) .1222(2) .74550(10) C15 C -.0668(2) .2126(2) .74740(10) C16 C .0191(3) .5595(2) .45210(10) C17 C .0614(3) .5868(2) .50500(10) C18 C .0430(3) .5289(2) .55190(10) C19 C .0424(3) .6218(3) .40070(10) HC1 H -.178(2) .831(2) .5455(8) HC4 H .258(2) .8310(10) .5655(8) HC5 H .286(2) .887(2) .4680(9) HC6 H .193 .932(2) .3820(10) HC7 H -.024(2) .934(2) .3710(10) HC8 H -.149(2) .889(2) .4479(8) HC11 H -.218(2) .305(2) .7407(9) HC13 H -.105(2) -.022(2) .7480(8) HC14 H -.218(2) .122(2) .7410(9) HC17 H .104(2) .645(2) .5100(10) HC18 H .074(2) .546(2) .586(2) HC19a H .107(3) .602(3) .3780(10) HC19B H -.030(3) .625(3) .373(2) HC19C H .062(3) .680(3) .408(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 P1 N2 . 116.80(10) yes N1 P1 O2 . 110.20(10) yes N2 P1 O2 . 110.17(9) yes N1 P2 O3 . 110.20(10) yes N1 P2 O3 2 110.30(10) yes O3 P2 O3 2 97.00(10) yes P1 N2 P1 2 123.1(2) yes P1 O2 C3 . 110.1(2) yes C2 C1 C9 . 117.6(2) yes O1 C2 C3 . 111.5(2) yes O2 C3 C2 . 110.7(2) yes C2 C3 C4 . 122.6(2) yes C6 C5 C10 . 120.6(3) yes C6 C7 C8 . 120.2(2) yes C1 C9 C8 . 121.7(3) yes C8 C9 C10 . 118.2(2) yes C4 C10 C9 . 119.6(2) yes C12 C11 C15 . 117.6(2) yes O3 C12 C12 2 111.2(2) yes C14 C13 C13 2 120.0(3) yes C11 C15 C14 . 121.9(2) yes C14 C15 C15 2 118.2(2) yes C17 C16 C19 . 121.4(3) yes C19 C16 C18 3 121.5(2) yes C17 C18 C16 3 121.3(2) yes N1 P1 O1 . 110.10(10) yes N2 P1 O1 . 110.52(9) yes O1 P1 O2 . 97.20(10) yes N1 P2 N1 2 116.80(10) yes O3 P2 N1 . 110.40(10) yes P1 N1 P2 . 123.30(10) yes P1 O1 C2 . 109.5(2) yes P2 O3 C12 . 110.2(2) yes O1 C2 C1 . 126.4(2) yes C1 C2 C3 . 122.1(2) yes O2 C3 C4 . 126.7(2) yes C3 C4 C10 . 118.0(2) yes C5 C6 C7 . 120.9(3) yes C7 C8 C9 . 121.2(3) yes C1 C9 C10 . 120.2(2) yes C4 C10 C5 . 121.5(3) yes C5 C10 C9 . 118.9(2) yes O3 C12 C11 . 126.2(2) yes C11 C12 C12 2 122.5(2) yes C13 C14 C15 . 121.8(3) yes C11 C15 C15 2 119.9(2) yes C17 C16 C18 3 117.1(2) yes C16 C17 C18 . 121.6(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag P1 N1 . 1.574(2) yes P1 O1 . 1.601(2) yes P2 N1 . 1.567(2) yes N2 P1 . 1.571(2) yes O2 C3 . 1.401(3) yes C1 C2 . 1.349(3) yes C2 C3 . 1.393(3) yes C4 C10 . 1.418(3) yes C5 C10 . 1.413(4) yes C7 C8 . 1.357(4) yes C9 C10 . 1.418(5) yes C11 C15 . 1.421(4) yes C13 C14 . 1.357(4) yes C14 C15 . 1.405(4) yes C16 C18 3 1.382(4) yes P1 N2 . 1.571(2) yes P1 O2 . 1.601(2) yes P2 O3 . 1.604(2) yes O1 C2 . 1.402(3) yes O3 C12 . 1.395(3) yes C1 C9 . 1.420(4) yes C3 C4 . 1.343(3) yes C5 C6 . 1.356(4) yes C6 C7 . 1.391(5) yes C8 C9 . 1.416(4) yes C11 C12 . 1.344(4) yes C12 C12 2 1.392(3) yes C13 C13 2 1.392(5) yes C15 C15 2 1.423(3) yes C16 C19 . 1.501(4) yes C17 C18 . 1.373(4) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139054038