#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003203.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_2003203 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 260 _journal_page_last 262 _publ_section_title ; 1,5-bis-Di-tert-butyl-2,4-dinitrobenzene, C~14~H~20~N~2~O~4~ ; loop_ _publ_author_name 'Milco Numan' 'Henk Schenk' 'Dietrich D\"opp' _chemical_formula_sum 'C14 H20 N2 O4' _chemical_formula_weight 280.32 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_length_a 9.446(1) _cell_length_b 10.817(3) _cell_length_c 15.100(2) _cell_angle_alpha 90.00000 _cell_angle_beta 101.16(1) _cell_angle_gamma 90.00000 _cell_volume 1513.7(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.23 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 23 _cell_measurement_theta_min 40.21 _cell_measurement_theta_max 43.74 _exptl_absorpt_coefficient_mu 0.71 _cell_measurement_temperature 247 _exptl_crystal_description block _exptl_crystal_size_max 0.63 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.35 _exptl_crystal_colour colourless _diffrn_measurement_device 'Enraf-Nonius CAD-4 diffractometer' _diffrn_measurement_method '\w/2\q scans' _exptl_absorpt_correction_type 'empirical (DIFABS; Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.47 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 2719 _reflns_number_total 2565 _reflns_number_observed 2026 _reflns_observed_criterion refl_observed_if_I_>_2.5_sigma(I) _diffrn_reflns_theta_max 64.91 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 2 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 2 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs .070 _refine_ls_wR_factor_obs .087 _refine_ls_goodness_of_fit_obs .235 _refine_ls_number_reflns 2026 _refine_ls_number_parameters 262 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme 'calc w=1/(6.06+0.0037F^2^)' _refine_ls_shift/esd_max .048 _refine_diff_density_max .34 _refine_diff_density_min -.23 _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_extinction_coef 228(102) loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .017 .009 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .029 .018 O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .047 .032 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 .0620(3) .4255(3) .1766(2) .038(1) C2 -.0579(3) .3550(3) .1420(2) .041(1) C3 -.1274(3) .2939(3) .2011(2) .037(1) C4 -.0792(3) .2946(3) .2945(2) .038(1) C5 .0451(3) .3647(3) .3231(2) .040(1) C6 .1201(3) .4322(3) .2682(2) .037(1) C7 -.1517(4) .2292(3) .3647(2) .046(2) C8 -.2719(6) .3120(5) .3857(4) .077(3) C9 -.2143(5) .1021(4) .3327(3) .066(2) C10 -.0424(6) .2055(6) .4521(3) .082(3) C11 .2573(3) .5047(3) .3113(2) .045(2) C12 .3270(5) .4481(5) .4021(3) .074(3) C13 .3729(4) .5017(5) .2525(3) .070(3) C14 .2144(5) .6384(4) .3270(4) .075(3) N1 .1178(3) .4957(3) .1070(2) .051(2) N2 -.2590(3) .2295(3) .1561(2) .052(2) O1 .1597(3) .4372(3) .0485(2) .078(2) O2 .1136(3) .6075(3) .1088(2) .075(2) O3 -.3754(3) .2703(3) .1680(2) .078(2) O4 -.2470(3) .1435(3) .1073(2) .081(2) H2 -.091(3) .358(3) .073(2) .049(9) H5 .079(3) .363(3) .389(2) .040(8) H81 -.231(6) .397(4) .410(4) .12(2) H82 -.344(6) .328(6) .325(3) .14(2) H83 -.302(5) .263(4) .433(3) .10(2) H91 -.315(5) .111(5) .290(3) .12(2) H92 -.125(5) .056(5) .321(4) .14(2) H93 -.241(5) .050(4) .384(3) .08(1) H101 .037(5) .151(5) .439(4) .11(2) H102 -.032(7) .294(4) .477(4) .13(2) H103 -.102(5) .156(4) .492(3) .10(2) H121 .262(4) .458(4) .444(3) .08(1) H122 .348(6) .354(4) .391(4) .12(2) H123 .424(4) .492(4) .426(3) .10(2) H131 .387(6) .407(4) .238(3) .10(2) H132 .340(6) .563(4) .196(3) .11(2) H133 .461(4) .536(4) .298(3) .08(1) H141 .194(8) .667(7) .258(3) .17(3) H142 .133(5) .637(5) .362(3) .12(2) H143 .310(5) .684(5) .360(4) .13(2) 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 C1 .041(1) .004(1) .012(1) .034(2) .003(1) .040(2) C2 .047(2) .006(1) .006(1) .039(2) .000(1) .036(2) C3 .036(1) -.000(1) .006(1) .035(2) -.003(1) .041(2) C4 .039(1) -.001(1) .010(1) .036(2) -.002(1) .040(2) C5 .045(2) -.004(1) .008(1) .041(2) -.002(1) .035(2) C6 .037(1) .002(1) .009(1) .033(1) -.001(1) .042(2) C7 .051(2) -.010(1) .016(1) .042(2) -.000(1) .047(2) C8 .091(3) .008(2) .055(3) .066(3) .001(3) .088(3) C9 .080(3) -.021(2) .028(2) .049(2) .003(2) .072(3) C10 .083(3) -.031(3) .007(2) .108(4) .028(3) .053(2) C11 .044(2) -.011(1) .009(1) .041(2) -.004(1) .051(2) C12 .063(2) -.031(2) -.009(2) .092(3) .007(2) .059(3) C13 .044(2) -.012(2) .016(2) .090(3) -.003(3) .078(3) C14 .072(3) -.012(2) .016(3) .051(2) -.023(2) .104(4) N1 .054(2) -.001(1) .012(1) .053(2) .010(1) .046(2) N2 .052(2) -.009(1) .002(1) .055(2) -.002(1) .045(2) O1 .093(2) .000(2) .041(2) .089(2) .001(2) .062(2) O2 .095(2) -.002(1) .021(2) .052(2) .026(1) .080(2) O3 .045(1) -.005(1) .002(1) .101(2) -.006(2) .084(2) O4 .087(2) -.018(2) .004(2) .071(2) -.034(2) .081(2) _cod_database_code 2003203