#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003733.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_2003733 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1670 _journal_page_last 1672 _publ_section_title ; 2-Methyl-4-nitro-1-phenylimidazole and 2-Methyl-1-(p-methylphenyl)-4-nitroimidazole ; _chemical_formula_sum 'C10 H9 N3 O2' _chemical_formula_weight 203.20 _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' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 8.234(4) _cell_length_b 7.678(5) _cell_length_c 15.345(8) _cell_angle_alpha 90.00 _cell_angle_beta 99.94(4) _cell_angle_gamma 90.00 _cell_volume 955.6(9) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.412(1) _exptl_crystal_density_meas 1.44 _exptl_crystal_density_method 'flotation' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 18 _cell_measurement_theta_max 27 _exptl_absorpt_coefficient_mu 0.851 _cell_measurement_temperature 295(2) _exptl_crystal_description 'irregularly shaped' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.22 _exptl_crystal_colour 'colourless' _diffrn_measurement_device 'Kuma KM4 automated four-circle \k-axis diffractometer' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type 'none' _diffrn_reflns_number 2424 _reflns_number_total 1723 _reflns_number_observed 1157 _reflns_observed_criterion >3sigma(I) _diffrn_reflns_av_R_equivalents 0.0344 _diffrn_reflns_theta_max 82 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 3 _diffrn_standards_interval_count 50 _diffrn_standards_decay_% 2.5 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0364 _refine_ls_wR_factor_obs 0.1021 _refine_ls_wR_factor_all 0.1214 _refine_ls_goodness_of_fit_obs 1.188 _refine_ls_goodness_of_fit_all 1.069 _refine_ls_number_reflns 1549 _refine_ls_number_parameters 173 _refine_ls_hydrogen_treatment 'refall' _refine_ls_weighting_scheme ;calc w = 1/[\s^2^(F~o~^2^) + (0.0564P)^2^ + 0.0697P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.028 _refine_diff_density_max 0.085 _refine_diff_density_min -0.083 _refine_ls_extinction_method 'F~c~^*^ = kF~c~[1 + 0.001\xF~c~^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_coef 0.026(11) 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' 0.0181 0.0091 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.0180 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.0322 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 O1 1 0.1818(2) 0.1024(2) 0.64850(8) 0.0839(5) O2 1 0.3670(2) -0.0338(2) 0.59277(9) 0.0825(5) N1 1 0.13878(14) 0.1805(2) 0.36256(7) 0.0483(4) N2 1 0.0507(2) 0.2358(2) 0.48802(8) 0.0563(4) N3 1 0.2486(2) 0.0633(2) 0.58621(9) 0.0625(4) C1 1 0.0238(2) 0.2646(2) 0.40278(9) 0.0516(4) C2 1 0.1849(2) 0.1316(2) 0.50149(9) 0.0528(4) C3 1 0.2431(2) 0.0961(2) 0.42644(9) 0.0519(4) C4 1 0.1486(2) 0.1726(2) 0.27056(9) 0.0493(4) C5 1 0.0130(2) 0.1261(2) 0.21028(10) 0.0601(4) C6 1 0.0265(3) 0.1154(3) 0.12221(12) 0.0716(5) C7 1 0.1738(3) 0.1478(3) 0.09556(12) 0.0740(5) C8 1 0.3086(3) 0.1930(3) 0.15628(13) 0.0720(5) C9 1 0.2974(2) 0.2066(2) 0.24437(12) 0.0597(4) C10 1 -0.1102(2) 0.3741(3) 0.35570(13) 0.0658(5) H1 1 0.3333(25) 0.0309(26) 0.4166(12) 0.058(4) H2 1 -0.0935(31) 0.1061(29) 0.2296(15) 0.072(5) H3 1 -0.0798(39) 0.0897(39) 0.0808(21) 0.097(7) H4 1 0.1847(31) 0.1420(36) 0.0291(20) 0.089(7) H5 1 0.4099(35) 0.2134(33) 0.1373(18) 0.085(6) H6 1 0.3924(28) 0.2368(29) 0.2889(15) 0.067(5) H7 1 -0.2090(40) 0.3060(37) 0.3385(19) 0.091(7) H8 1 -0.0811(29) 0.4221(31) 0.3018(19) 0.077(6) H9 1 -0.1285(42) 0.4744(49) 0.3924(25) 0.112(9) 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 O1 0.0766(8) -0.0001(7) 0.0147(5) 0.1323(13) 0.0061(6) 0.0443(6) O2 0.0627(7) 0.0120(7) 0.0047(6) 0.1107(11) 0.0223(7) 0.0717(8) N1 0.0474(6) 0.0004(5) 0.0120(5) 0.0559(7) -0.0015(5) 0.0431(6) N2 0.0528(7) 0.0013(6) 0.0127(5) 0.0718(8) -0.0035(6) 0.0457(7) N3 0.0496(7) -0.0070(6) 0.0050(5) 0.0874(10) 0.0064(6) 0.0493(7) C1 0.0493(7) -0.0005(6) 0.0132(5) 0.0611(8) -0.0039(6) 0.0462(7) C2 0.0466(7) -0.0042(6) 0.0066(5) 0.0672(9) 0.0003(6) 0.0440(8) C3 0.0456(7) 0.0012(6) 0.0098(6) 0.0610(9) 0.0001(6) 0.0496(8) C4 0.0576(8) 0.0014(6) 0.0153(6) 0.0492(7) 0.0005(5) 0.0434(7) C5 0.0627(9) -0.0045(7) 0.0134(7) 0.0687(10) -0.0039(7) 0.0504(8) C6 0.0889(13) -0.0022(9) 0.0108(8) 0.0776(12) -0.0045(7) 0.0480(8) C7 0.1051(14) 0.0056(10) 0.0297(9) 0.0724(11) 0.0010(8) 0.0504(9) C8 0.0822(12) 0.0038(9) 0.0390(10) 0.0736(11) 0.0075(8) 0.0693(11) C9 0.0596(9) -0.0015(7) 0.0205(7) 0.0631(9) 0.0038(7) 0.0600(9) C10 0.0635(10) 0.0149(9) 0.0137(7) 0.0760(11) 0.0021(9) 0.0592(10)