#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/74/2007452.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_2007452 loop_ _publ_author_name ' Bertault, Marcel' 'Even, Jacky' 'Toupet, Loic' _publ_section_title ; Monomeric pNBS: Bis(p-nitrobenzenesulfonate) of 2,4-Hexadiyne ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1028 _journal_page_last 1030 _journal_paper_doi 10.1107/S0108270198000754 _journal_volume 54 _journal_year 1998 _chemical_formula_sum 'C18 H12 N2 O10 S2' _chemical_formula_weight 480.43 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 117.60(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 10.510(3) _cell_length_b 10.288(4) _cell_length_c 10.227(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294 _cell_measurement_theta_max 13.0 _cell_measurement_theta_min 8.0 _cell_volume 980.0(6) _computing_cell_refinement 'CAD-4 Operations Manual' _computing_data_collection 'CAD-4 Operations Manual (Enraf-Nonius, 1977)' _computing_data_reduction 'PROCESS in MolEN (Fair, 1990)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'BTABLE PTABLE CIF IN in MolEN' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SIR (Burla et al., 1989)' _diffrn_measurement_device Enraf_Nonius_CAD4 _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.063 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1835 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 0.60 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.335 _exptl_absorpt_correction_type none _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.63 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 492 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.20 _refine_diff_density_max .221 _refine_diff_density_min -.243 _refine_ls_abs_structure_details ; ? ; _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.001 _refine_ls_goodness_of_fit_obs 1.066 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 163 _refine_ls_number_reflns 1728 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.001 _refine_ls_restrained_S_obs 1.066 _refine_ls_R_factor_all 0.0998 _refine_ls_R_factor_obs .034 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.3497P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0954 _refine_ls_wR_factor_obs .077 _reflns_number_observed 1053 _reflns_number_total 1728 _reflns_observed_criterion 'I > 2\s(I)' _cod_data_source_file ln1048.cif _cod_data_source_block ln1048 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.3497P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0416P)^2^+0.3497P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_Hall '-P 2ybc ' _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum ' C18 H12 N2 O10 S2' _cod_database_code 2007452 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,-1/2-y,-1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 .0461(4) .0399(4) .0446(4) .0016(4) .0163(3) .0020(4) O1 .0386(11) .0530(13) .0613(12) -.0017(10) .0157(10) .0094(11) O2 .0680(15) .0498(13) .0558(12) .0096(11) .0290(11) .0148(11) O3 .073(2) .0466(13) .0523(12) .0033(11) .0162(11) -.0100(10) O4 .0470(14) .095(2) .090(2) -.0159(14) .0195(14) -.024(2) O5 .078(2) .077(2) .0581(15) .0107(15) .0065(13) -.0006(14) N1 .046(2) .062(2) .061(2) .0064(14) .0169(14) -.021(2) C1 .042(2) .059(2) .039(2) -.0011(14) .0204(14) -.0007(14) C2 .040(2) .063(2) .0392(15) -.0001(15) .0172(13) .0025(14) C3 .036(2) .077(3) .043(2) .003(2) .0129(14) .001(2) C4 .0372(14) .034(2) .0450(15) .0028(12) .0215(12) -.0018(13) C5 .045(2) .035(2) .052(2) -.0047(13) .0194(14) -.0032(14) C6 .053(2) .042(2) .044(2) .0042(15) .0190(15) .0012(14) C7 .037(2) .045(2) .048(2) .0023(13) .0179(13) -.0109(14) C8 .044(2) .041(2) .075(2) -.0094(15) .027(2) -.011(2) C9 .046(2) .036(2) .059(2) .0007(13) .024(2) .0021(14) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S1 .02592(8) .21305(7) .31513(8) .0454(2) Uani d . 1 . S O1 .1487(2) .2268(2) .2697(2) .0539(6) Uani d . 1 . O O2 .0454(2) .0985(2) .3986(2) .0577(6) Uani d . 1 . O O3 .0233(2) .3357(2) .3768(2) .0624(6) Uani d . 1 . O O4 -.6039(2) .0988(3) -.2540(3) .0821(8) Uani d . 1 . O O5 -.5404(3) .2640(3) -.3391(3) .0810(8) Uani d . 1 . O N1 -.5181(3) .1822(3) -.2447(3) .0596(8) Uani d . 1 . N C1 .4366(3) .0228(3) .4426(3) .0458(7) Uani d . 1 . C C2 .3278(3) .0610(3) .3448(3) .0477(7) Uani d . 1 . C C3 .1960(3) .1102(4) .2248(3) .0543(9) Uani d . 1 . C C4 -.1306(3) .1981(3) .1448(3) .0378(6) Uani d . 1 . C C5 -.1688(3) .3006(3) .0473(3) .0453(7) Uani d . 1 . C C6 -.2951(3) .2944(3) -.0822(3) .0478(7) Uani d . 1 . C C7 -.3795(3) .1858(3) -.1099(3) .0441(7) Uani d . 1 . C C8 -.3406(3) .0824(3) -.0152(4) .0536(8) Uani d . 1 . C C9 -.2142(3) .0878(3) .1147(3) .0470(7) Uani d . 1 . C H3A .122(3) .047(3) .191(3) .050 Uiso d . 1 . H H3B .210(3) .137(3) .147(3) .050 Uiso d . 1 . H H5 -.114(3) .372(3) .070(3) .050 Uiso d . 1 . H H6 -.327(3) .361(3) -.150(3) .050 Uiso d . 1 . H H8 -.390(3) .017(3) -.033(3) .050 Uiso d . 1 . H H9 -.184(3) .023(3) .180(3) .050 Uiso d . 1 . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O2 S1 O3 . 120.07(13) no O2 S1 O1 . 110.21(15) no O3 S1 O1 . 103.92(15) no O2 S1 C4 . 109.37(15) no O3 S1 C4 . 108.40(13) no O1 S1 C4 . 103.55(14) yes C3 O1 S1 . 118.0(2) yes O4 N1 O5 . 124.2(3) yes O4 N1 C7 . 117.9(3) yes O5 N1 C7 . 117.9(3) yes C2 C1 C1 3_656 179.5(4) yes C1 C2 C3 . 178.8(3) yes C2 C3 O1 . 110.7(3) yes C2 C3 H3A . 111.7(18) no O1 C3 H3A . 109.5(17) no C2 C3 H3B . 111.5(18) no O1 C3 H3B . 103.9(19) no H3A C3 H3B . 109.(3) no C5 C4 C9 . 121.8(3) no C5 C4 S1 . 118.3(2) no C9 C4 S1 . 119.9(2) no C6 C5 C4 . 119.3(3) no C6 C5 H5 . 120.4(19) no C4 C5 H5 . 120.2(19) no C7 C6 C5 . 118.6(3) no C7 C6 H6 . 118.1(18) no C5 C6 H6 . 123.3(18) no C6 C7 C8 . 122.3(3) no C6 C7 N1 . 118.6(3) no C8 C7 N1 . 119.0(3) no C7 C8 C9 . 119.3(3) no C7 C8 H8 . 122.(2) no C9 C8 H8 . 119.(2) no C8 C9 C4 . 118.6(3) no C8 C9 H9 . 122.8(19) no C4 C9 H9 . 118.6(19) no 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 S1 O2 . 1.413(2) no S1 O3 . 1.417(2) no S1 O1 . 1.568(3) yes S1 C4 . 1.763(6) yes O1 C3 . 1.452(4) yes O4 N1 . 1.216(4) yes O5 N1 . 1.218(4) yes N1 C7 . 1.471(6) yes C1 C2 . 1.185(5) yes C1 C1 3_656 1.387(7) yes C2 C3 . 1.450(5) yes C3 H3A . .95(3) no C3 H3B . .91(3) no C4 C5 . 1.376(4) no C4 C9 . 1.380(4) no C5 C6 . 1.375(6) no C5 H5 . .90(3) no C6 C7 . 1.372(4) no C6 H6 . .92(3) no C7 C8 . 1.368(4) no C8 C9 . 1.377(6) no C8 H8 . .82(3) no C9 H9 . .89(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 102439062