#------------------------------------------------------------------------------ #$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002990.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_2002990 _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 55 _journal_year 1999 _journal_page_first 209 _journal_page_last 215 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name ; Dr. Andres E. Goeta ; _chemical_name_systematic ; 2-methyl-5-nitroaniline ; _chemical_formula_sum 'C7 H8 N2 O2' _chemical_formula_weight 152.00 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.369(2) _cell_length_b 5.5630(10) _cell_length_c 13.626(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.36(3) _cell_angle_gamma 90.00 _cell_volume 709.6(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 120 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 100(2) _exptl_crystal_description 'irregular prism' _exptl_crystal_colour orange _exptl_crystal_size_max 5 _exptl_crystal_size_mid 3 _exptl_crystal_size_min 2 _exptl_crystal_density_diffrn 1.423 _exptl_crystal_density_meas ? _exptl_crystal_density_method none _exptl_crystal_F_000 187.744 _exptl_absorpt_coefficient_mu 0.093 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; The linear absorption coefficient is wavelength dependent and it is calculated a mu = 0.93 + 0.89 * lambda [cm^-1] ; _exptl_absorpt_correction_T_min 0.47 _exptl_absorpt_correction_T_max 0.85 _diffrn_ambient_temperature 100(2) _diffrn_radiation_type neutron _diffrn_radiation_wavelength 0.5-5.0 _diffrn_radiation_source 'ISIS spallation source' _diffrn_radiation_monochromator none _diffrn_measurement_device 'SXD' _diffrn_measurement_method 'Time of flight LAUE diffraction' _diffrn_reflns_number 17278 _diffrn_reflns_av_R_equivalents 0.0600 _diffrn_reflns_av_sigmaI/netI 0.0453 _diffrn_reflns_theta_min 1.05 _diffrn_reflns_theta_max 21.50 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 27 _reflns_number_total 3386 _reflns_number_observed 3386 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0669 _refine_ls_R_factor_obs 0.0669 _refine_ls_wR_factor_all 0.1544 _refine_ls_wR_factor_obs 0.1544 _refine_ls_goodness_of_fit_all 1.137 _refine_ls_goodness_of_fit_obs 1.137 _refine_ls_restrained_S_all 1.137 _refine_ls_restrained_S_obs 1.137 _refine_ls_number_reflns 3386 _refine_ls_number_parameters 172 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1119P)^2^+1.3458P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_mean 0.000 _refine_diff_density_max 5.077 _refine_diff_density_min -2.005 _refine_ls_extinction_method 'Becker-Coppens Lorentzian model' _refine_ls_extinction_coef 0.325 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source 'C' 'C' 'International Tables Vol C Table 4.4.4.1' 'H' 'H' 'International Tables Vol C Tables 4.4.4.1' 'N' 'N' 'International Tables Vol C Tables 4.4.4.1' 'O' 'O' 'International Tables Vol C Tables 4.4.4.1' 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 C1 1.00918(9) 0.1891(2) 0.29213(8) 0.00944(14) Uani d . 1 . C C2 0.96433(9) -0.0194(2) 0.23937(7) 0.00990(14) Uani d . 1 . C C3 0.86971(10) -0.1782(2) 0.28168(8) 0.0116(2) Uani d . 1 . C C4 0.81377(10) -0.1356(2) 0.37340(8) 0.01124(15) Uani d . 1 . C C5 0.85647(9) 0.0742(2) 0.42127(7) 0.00891(13) Uani d . 1 . C C6 0.95266(9) 0.2355(2) 0.38383(7) 0.00966(14) Uani d . 1 . C C7 1.01863(11) -0.0674(2) 0.13949(9) 0.0164(2) Uani d . 1 . C N1 1.10806(9) 0.34293(15) 0.25496(7) 0.01679(15) Uani d . 1 . N N2 0.79435(7) 0.13194(13) 0.51505(6) 0.01191(12) Uani d . 1 . N O1 0.6994(2) 0.0025(3) 0.54424(12) 0.0237(3) Uani d . 1 . O O2 0.8377(2) 0.3094(3) 0.56024(11) 0.0207(3) Uani d . 1 . O H3 0.8379(3) -0.3399(5) 0.2419(2) 0.0298(6) Uani d . 1 . H H4 0.7401(3) -0.2593(5) 0.4065(2) 0.0314(6) Uani d . 1 . H H6 0.9826(3) 0.3960(5) 0.4244(2) 0.0281(5) Uani d . 1 . H H11 1.1247(3) 0.5013(5) 0.2891(3) 0.0329(6) Uani d . 1 . H H12 1.1320(3) 0.3373(6) 0.1841(2) 0.0324(6) Uani d . 1 . H H71 1.1340(3) -0.0916(8) 0.1416(3) 0.0405(8) Uani d . 1 . H H72 0.9955(5) 0.0843(7) 0.0895(3) 0.0425(8) Uani d . 1 . H H73 0.9713(4) -0.2277(7) 0.1067(3) 0.0407(8) Uani d . 1 . H 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 C1 0.0104(3) 0.0105(3) 0.0076(4) -0.0012(2) 0.0023(2) -0.0004(2) C2 0.0105(3) 0.0118(3) 0.0075(4) 0.0007(2) 0.0009(2) -0.0021(2) C3 0.0123(3) 0.0108(3) 0.0118(4) -0.0013(2) 0.0009(2) -0.0031(3) C4 0.0121(3) 0.0106(3) 0.0111(4) -0.0022(2) 0.0019(2) -0.0007(3) C5 0.0102(3) 0.0097(3) 0.0070(4) -0.0010(2) 0.0020(2) 0.0000(2) C6 0.0117(3) 0.0101(3) 0.0074(4) -0.0022(2) 0.0022(2) -0.0013(2) C7 0.0168(4) 0.0219(5) 0.0109(5) 0.0010(3) 0.0035(3) -0.0054(3) N1 0.0200(3) 0.0174(3) 0.0135(4) -0.0063(2) 0.0073(2) -0.0012(2) N2 0.0129(2) 0.0148(3) 0.0083(3) -0.0015(2) 0.0036(2) -0.0005(2) O1 0.0284(6) 0.0262(6) 0.0176(7) -0.0106(5) 0.0132(5) -0.0025(5) O2 0.0252(5) 0.0231(6) 0.0144(7) -0.0067(4) 0.0084(4) -0.0074(4) H3 0.0349(12) 0.0244(11) 0.030(2) -0.0086(9) 0.0047(10) -0.0119(9) H4 0.0315(11) 0.0297(12) 0.034(2) -0.0133(9) 0.0101(10) -0.0006(10) H6 0.0357(12) 0.0254(11) 0.0237(14) -0.0090(9) 0.0063(9) -0.0085(9) H11 0.0408(14) 0.0246(11) 0.034(2) -0.0114(10) 0.0114(11) -0.0060(10) H12 0.0372(13) 0.0398(15) 0.0210(14) -0.0081(11) 0.0120(11) -0.0011(10) H71 0.0237(11) 0.059(2) 0.039(2) 0.0035(12) 0.0090(11) -0.011(2) H72 0.059(2) 0.047(2) 0.022(2) 0.008(2) 0.0091(14) 0.0050(13) H73 0.049(2) 0.041(2) 0.032(2) -0.0116(14) 0.0089(13) -0.0167(13)