#------------------------------------------------------------------------------ #$Date: 2008-03-17 13:01:28 +0000 (Mon, 17 Mar 2008) $ #$Revision: 287 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003722.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_2003722 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1364 _journal_page_last 1366 _publ_section_title ; Methyl 3,5-Dinitro-trans-cinnamate ; _chemical_formula_sum 'C10 H8 N2 O6' _chemical_formula_weight 252.18 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' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 4.842(2) _cell_length_b 16.848(4) _cell_length_c 13.489(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.56(2) _cell_angle_gamma 90.00 _cell_volume 1100.4(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.522 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 20 _exptl_absorpt_coefficient_mu 0.129 _cell_measurement_temperature 293(2) _exptl_crystal_description needles _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_colour 'pale yellow' _chemical_compound_source ? _diffrn_measurement_device 'Nicolet-Siemens P3' _diffrn_measurement_method w/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 1932 _reflns_number_total 1932 _reflns_number_observed 1136 _reflns_observed_criterion >2\s(I) _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 24.97 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 100 _diffrn_standards_decay_% 2.5 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0476 _refine_ls_wR_factor_obs 0.1175 _refine_ls_wR_factor_all 0.1295 _refine_ls_goodness_of_fit_obs 1.228 _refine_ls_goodness_of_fit_all 0.998 _refine_ls_number_reflns 1932 _refine_ls_number_parameters 195 _refine_ls_hydrogen_treatment 'H atoms refined isotropically' _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0695P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.001 _refine_diff_density_max 0.247 _refine_diff_density_min -0.176 _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 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 _computing_molecular_graphics ; ORTEPII (Johnson, 1976) and PLUTO (Motherwell & Clegg, 1978) ; loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 1 0.4867(5) 0.00069(14) 0.1782(2) 0.0519(6) C2 1 0.2879(5) -0.0321(2) 0.2409(2) 0.0557(6) C3 1 0.1450(4) 0.01628(14) 0.3045(2) 0.0542(6) C4 1 0.1867(5) 0.0964(2) 0.3094(2) 0.0582(7) C5 1 0.3844(5) 0.12769(14) 0.2486(2) 0.0576(6) C6 1 0.5339(5) 0.08187(15) 0.1836(2) 0.0568(6) C7 1 0.6499(5) -0.0470(2) 0.1086(2) 0.0563(6) C8 1 0.6507(6) -0.1237(2) 0.0999(2) 0.0664(8) C9 1 0.8277(5) -0.1658(2) 0.0291(2) 0.0624(7) C10 1 0.9649(10) -0.2915(3) -0.0301(3) 0.0898(11) N1 1 -0.0642(4) -0.0193(2) 0.3690(2) 0.0684(6) N2 1 0.4429(5) 0.21349(13) 0.2529(2) 0.0740(7) O1 1 -0.0855(5) -0.09054(14) 0.3697(2) 0.1015(8) O2 1 -0.2077(4) 0.02533(12) 0.4179(2) 0.0849(6) O3 1 0.6481(6) 0.23766(12) 0.2135(2) 0.1272(11) O4 1 0.2862(5) 0.25531(11) 0.2984(2) 0.0991(8) O5 1 0.7900(4) -0.24360(11) 0.03205(14) 0.0806(6) O6 1 0.9876(4) -0.13403(11) -0.02541(15) 0.0859(7) H2 1 0.2487(45) -0.0825(14) 0.2383(17) 0.051(7) H4 1 0.0934(50) 0.1262(15) 0.3489(19) 0.063(8) H6 1 0.6573(50) 0.1034(14) 0.1439(18) 0.060(7) H7 1 0.7680(49) -0.0174(15) 0.0681(19) 0.067(7) H8 1 0.5486(61) -0.1560(18) 0.1370(21) 0.089(10) H101 1 0.9258(75) -0.3414(26) -0.0194(27) 0.118(14) H102 1 0.9242(73) -0.2802(20) -0.0977(29) 0.115(13) H103 1 1.1508(84) -0.2822(24) -0.0102(27) 0.127(16) 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 0.0479(13) 0.0061(11) 0.0049(10) 0.0557(15) -0.0005(11) 0.0523(14) C2 0.0548(15) -0.0005(12) 0.0085(12) 0.049(2) 0.0018(13) 0.063(2) C3 0.0476(13) 0.0026(11) 0.0083(11) 0.060(2) 0.0030(12) 0.0549(14) C4 0.0534(15) 0.0127(12) 0.0087(12) 0.064(2) -0.0032(13) 0.058(2) C5 0.0611(15) 0.0079(11) 0.0064(13) 0.0490(14) 0.0032(12) 0.063(2) C6 0.057(2) 0.0030(12) 0.0109(13) 0.054(2) 0.0041(12) 0.059(2) C7 0.058(2) -0.0026(12) 0.0122(12) 0.057(2) 0.0020(12) 0.0544(15) C8 0.066(2) -0.0060(13) 0.0256(15) 0.057(2) -0.0021(14) 0.077(2) C9 0.060(2) 0.0006(13) 0.0137(13) 0.063(2) -0.0007(13) 0.064(2) C10 0.110(3) 0.008(2) 0.036(2) 0.070(2) -0.022(2) 0.090(3) N1 0.0618(13) 0.0016(12) 0.0177(11) 0.078(2) 0.0010(13) 0.0658(15) N2 0.086(2) 0.0070(12) 0.0224(14) 0.0543(14) -0.0003(12) 0.082(2) O1 0.115(2) -0.0174(12) 0.0592(14) 0.0712(15) -0.0003(12) 0.119(2) O2 0.0743(13) 0.0100(11) 0.0330(11) 0.100(2) 0.0007(12) 0.0811(14) O3 0.163(3) -0.0181(13) 0.093(2) 0.0612(13) -0.0092(13) 0.159(2) O4 0.104(2) 0.0228(11) 0.0352(15) 0.0623(12) -0.0102(12) 0.131(2) O5 0.0888(14) -0.0070(9) 0.0391(11) 0.0593(12) -0.0157(10) 0.0943(15) O6 0.1012(14) 0.0035(10) 0.0489(12) 0.0685(12) 0.0031(10) 0.0888(14)