#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100650.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_1100650 _publ_requested_journal ' Analytical Scieneces' _chemical_formula_sum 'C8 H8 N2 O2 ' _chemical_formula_moiety 'C8 H8 N2 O2 ' _chemical_formula_weight 164.16 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _cell_length_a 14.21(1) _cell_length_b 6.28(1) _cell_length_c 8.73(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 778(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 18 _cell_measurement_theta_min 27.5 _cell_measurement_theta_max 29.1 _cell_measurement_temperature 296.2 _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.400 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.864 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.825 _exptl_absorpt_correction_T_max 0.970 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 845 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 67.64 _diffrn_measured_fraction_theta_max 0.2951 _diffrn_reflns_theta_full 67.64 _diffrn_measured_fraction_theta_full 0.2951 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.13 _reflns_number_total 276 _reflns_number_gt 783 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0606 _refine_ls_wR_factor_ref 0.0984 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 827 _refine_ls_number_parameters 110 _refine_ls_goodness_of_fit_ref 1.307 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00533|Fo|^2^]' _refine_ls_shift/su_max 0.0002 _refine_diff_density_max 0.38 _refine_diff_density_min -0.27 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.6(1) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.031 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O(1) O 0.6786(2) -0.0087(5) 0.0768(2) 0.0528(7) Uani 1.00 d . . . O(2) O 0.8028(2) -0.4944(5) -0.1678(2) 0.0582(8) Uani 1.00 d . . . N(1) N 0.7946(2) -0.0205(5) 0.2561(3) 0.0436(7) Uani 1.00 d . . . N(2) N 0.8176(2) -0.3905(4) 0.0821(3) 0.0410(7) Uani 1.00 d . . . C(1) C 0.8727(2) -0.0389(5) 0.1534(3) 0.0408(8) Uani 1.00 d . . . C(2) C 0.8833(2) -0.2229(4) 0.0642(3) 0.0368(7) Uani 1.00 d . . . C(3) C 0.9590(2) -0.2411(6) -0.0353(3) 0.0451(9) Uani 1.00 d . . . C(4) C 1.0225(3) -0.0747(7) -0.0461(4) 0.059(1) Uani 1.00 d . . . C(5) C 1.0122(2) 0.1054(6) 0.0413(5) 0.063(1) Uani 1.00 d . . . C(6) C 0.9373(2) 0.1227(5) 0.1441(4) 0.0535(10) Uani 1.00 d . . . C(7) C 0.7046(2) -0.0068(6) 0.2080(4) 0.0446(9) Uani 1.00 d . . . C(8) C 0.7809(2) -0.5063(5) -0.0318(4) 0.0461(9) Uani 1.00 d . . . H(1) H 0.9672 -0.3652 -0.0944 0.0466 Uiso 1.00 calc . . . H(2) H 1.0732 -0.0813 -0.1145 0.0589 Uiso 1.00 calc . . . H(3) H 1.0556 0.2150 0.0290 0.0652 Uiso 1.00 calc . . . H(4) H 0.9331 0.2418 0.2094 0.0578 Uiso 1.00 calc . . . H(5) H 0.8072 -0.0175 0.3628 0.0413 Uiso 1.00 calc . . . H(6) H 0.6575 0.0028 0.2857 0.0478 Uiso 1.00 calc . . . H(7) H 0.7966 -0.4214 0.1833 0.0393 Uiso 1.00 calc . . . H(8) H 0.7347 -0.6107 -0.0056 0.0469 Uiso 1.00 calc . . .