#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003534.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003534 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1141 _journal_page_last 1143 _publ_section_title ; 2-Nitrophenyl Phenoxyformate, C~13~H~9~NO~5~ ; _chemical_formula_moiety 'C13 H9 N O5' _chemical_formula_sum 'C13 H9 N O5' _chemical_formula_weight 259.2 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' _cell_length_a 14.445(3) _cell_length_b 5.767(1) _cell_length_c 28.603(5) _cell_angle_alpha 90 _cell_angle_beta 90.27(2) _cell_angle_gamma 90 _cell_volume 2382.8(8) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.445 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Copper K\a' _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 21 _cell_measurement_theta_min 3.13 _cell_measurement_theta_max 20.545 _exptl_absorpt_coefficient_mu 0.917 _cell_measurement_temperature 213.9 _exptl_crystal_description needles _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.08 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Siemens R3mV upgrade of Nicolet P3F' _diffrn_measurement_method Wycoff _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 3181 _reflns_number_total 2693 _reflns_number_observed 2025 _reflns_observed_criterion 'F>2.0\s(F)' _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_theta_max 52.5 _diffrn_reflns_limit_h_min -2 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_standards_number 3 _diffrn_standards_interval_count 47 _diffrn_standards_interval_time ? loop_ _diffrn_standards_decay_% 6 7 6 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs .066 _refine_ls_wR_factor_obs .087 _refine_ls_wR_factor_all .1007 _refine_ls_goodness_of_fit_obs 0.91 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 2025 _refine_ls_number_parameters 343 _refine_ls_hydrogen_treatment 'anisotropic' _refine_ls_weighting_scheme '1/[\s^2^(F)+0.0F^2^]' _refine_ls_shift/esd_max 0.016 _refine_diff_density_max 0.26 _refine_diff_density_min -0.46 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag ? ? International_Tables_Vol_IV_Table_2.3.1 ? ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(14) .1441(3) .0329(10) .1409(2) 0.034(2) O(6) .1856(2) .0156(7) .1056(1) 0.039(1) O(7) .1776(2) .0521(7) .1847(1) 0.046(1) C(15) .2754(3) .0423(10) .1897(2) 0.036(2) C(16) .3276(4) .2245(10) .1763(2) 0.041(2) C(17) .4225(4) .2214(12) .1843(2) 0.050(2) C(18) .4605(4) .0339(12) .2071(2) 0.052(2) C(19) .4067(4) -.1467(13) .2212(2) 0.056(2) C(20) .3119(4) -.1463(11) .2123(2) 0.047(2) O(8) .0516(2) .0466(7) .1462(1) 0.045(1) C(21) -.0039(3) .0116(10) .1064(2) 0.039(2) C(22) .0018(3) -.1756(11) .0777(2) 0.043(2) C(23) -.0593(4) -.1980(13) .0394(2) 0.057(2) C(24) -.1252(4) -.0323(15) .0320(3) 0.067(3) C(25) -.1313(4) .1536(14) .0616(3) 0.063(3) C(26) -.0700(4) .1831(11) .0984(2) 0.049(2) N(2) .0679(3) -.3673(10) .0855(2) 0.050(2) O(9) .0979(3) -.4704(9) .0513(2) 0.072(2) O(10) .0881(3) -.4132(8) .1260(2) 0.061(2) C(1) .6069(3) -.2304(10) .1277(2) 0.032(2) O(1) .5987(2) -.3756(7) .1563(1) 0.036(1) O(2) .6687(2) -.0588(6) .1256(1) 0.041(1) C(2) .7402(3) -.0612(10) .1605(2) 0.034(2) C(3) .7454(3) .1296(10) .1886(2) 0.037(2) C(4) .8176(4) .1367(11) .2220(2) 0.045(2) C(5) .8803(4) -.0439(11) .2239(2) 0.043(2) C(6) .8734(3) -.2313(11) .1944(2) 0.041(2) C(7) .8014(3) -.2421(11) .1618(2) 0.040(2) O(3) .5508(2) -.1954(6) .0900(1) 0.036(1) C(8) .4868(3) -.3661(10) .0796(2) 0.031(2) C(9) .5115(3) -.5763(10) .0586(2) 0.031(2) C(10) .4440(4) -.7325(10) .0444(2) 0.038(2) C(11) .3518(4) -.6792(12) .0525(2) 0.045(2) C(12) .3268(4) -.4733(12) .0727(2) 0.044(2) C(13) .3942(3) -.3196(11) .0871(2) 0.038(2) N(1) .6080(3) -.6387(9) .0486(2) 0.038(2) O(4) .6226(3) -.8037(8) .0229(1) 0.051(2) O(5) .6710(3) -.5191(8) .0652(1) 0.057(2) H(16A) .2961 .3622 .1660 0.080 H(17A) .4589 .3441 .1711 0.080 H(18A) .5258 .0293 .2137 0.080 H(19A) .4311 -.2860 .2349 0.080 H(20A) .2715 -.2593 .2260 0.080 H(23A) -.0558 -.3298 .0190 0.080 H(24A) -.1670 -.0392 .0058 0.080 H(25A) -.1773 .2697 .0553 0.080 H(26A) -.0773 .3018 .1216 0.080 H(3A) .6978 .2456 .1891 0.080 H(4A) .8264 .2708 .2414 0.080 H(5A) .9299 -.0368 .2463 0.080 H(6A) .9178 -.3548 .1964 0.080 H(7A) .7952 -.3707 .1407 0.080 H(10A) .4631 -.8776 .0311 0.080 H(11A) .3058 -.7783 .0387 0.080 H(12A) .2643 -.4418 .0820 0.080 H(13A) .3800 -.1656 .0975 0.080 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 C(14) .028(3) .006(3) -.003(3) .038(4) -.001(3) .036(3) O(6) .026(2) 0(2) -.002(2) .057(3) -.008(2) .033(2) O(7) .029(2) -.001(2) .001(2) .069(3) -.008(2) .040(2) C(15) .028(3) -.005(3) -.001(2) .048(4) -.013(3) .031(3) C(16) .040(4) -.006(3) -.009(3) .046(4) -.001(3) .039(3) C(17) .044(4) -.012(3) -.007(3) .061(5) -.003(3) .045(4) C(18) .039(4) -.006(4) -.011(3) .072(5) -.004(4) .045(4) C(19) .055(4) .017(4) -.010(3) .062(5) .004(3) .052(4) C(20) .060(4) .001(3) .005(3) .040(4) .003(3) .039(3) O(8) .023(2) -.003(2) 0(2) .066(3) -.006(2) .045(2) C(21) .015(3) -.005(3) 0(3) .050(4) 0(3) .051(3) C(22) .019(3) .001(3) -.008(3) .054(4) -.004(3) .054(4) C(23) .029(3) -.007(4) -.012(3) .074(5) -.016(4) .068(4) C(24) .032(4) .004(4) -.019(3) .099(6) .001(5) .070(5) C(25) .027(3) .007(3) 0(3) .076(5) .025(5) .087(5) C(26) .028(3) -.005(3) 0(3) .051(4) .004(3) .068(4) N(2) .027(3) -.012(3) -.014(3) .052(3) -.008(3) .071(4) O(9) .041(3) .007(2) -.014(2) .090(4) -.043(3) .086(3) O(10) .051(3) .003(2) -.017(2) .051(3) .008(3) .080(3) C(1) .036(3) .003(3) -.013(2) .038(4) -.002(3) .023(3) O(1) .032(2) -.007(2) -.016(2) .050(2) .010(2) .027(2) O(2) .039(2) -.012(2) -.019(2) .040(2) .006(2) .044(2) C(2) .024(3) -.004(3) -.008(2) .052(4) .006(3) .026(3) C(3) .031(3) -.007(3) -.004(3) .042(4) -.002(3) .039(3) C(4) .041(3) -.016(3) -.009(3) .049(4) -.013(3) .045(3) C(5) .033(3) -.013(3) -.011(3) .057(4) .003(3) .038(3) C(6) .030(3) -.006(3) -.005(3) .052(4) .006(3) .042(3) C(7) .027(3) -.005(3) -.007(3) .049(4) 0(3) .044(3) O(3) .033(2) -.003(2) -.018(2) .039(2) .009(2) .036(2) C(8) .030(3) -.005(3) -.012(2) .037(3) .005(3) .025(3) C(9) .027(3) -.001(3) -.010(2) .039(4) .007(3) .028(3) C(10) .045(4) -.011(3) -.011(2) .041(4) .008(3) .029(3) C(11) .031(4) -.018(3) -.014(2) .071(5) .013(3) .034(3) C(12) .026(3) -.005(3) -.008(3) .068(5) .017(3) .038(3) C(13) .028(3) .006(3) -.006(2) .048(4) .010(3) .037(3) N(1) .038(3) .007(3) -.007(2) .044(3) .003(3) .032(3) O(4) .058(3) .011(2) .003(2) .055(3) -.001(2) .039(2) O(5) .027(2) .001(2) -.016(2) .080(3) -.021(2) .065(3)