#------------------------------------------------------------------------------ #$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100994.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_1100994 loop_ _publ_author_name 'Kazuo Eda' _journal_name_full 'Journal of Molecular Structure' _chemical_formula_moiety 'C7 H16 N4 O2' _chemical_formula_sum 'C7 H16 N4 O2' _chemical_formula_weight 188.24 _chemical_melting_point 507 _chemical_name_common 1,5-diureidoalkane _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ab 2ac' _symmetry_space_group_name_H-M 'P c c n' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.2002(14) _cell_length_b 13.084(2) _cell_length_c 9.2354(15) _cell_measurement_reflns_used 2128 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 25.681 _cell_measurement_theta_min 2.931 _cell_volume 990.8(3) _diffrn_ambient_temperature 298(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0268 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 5028 _diffrn_reflns_theta_max 27.32 _diffrn_reflns_theta_min 2.93 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 0.094 _exptl_absorpt_correction_T_max 0.9888 _exptl_absorpt_correction_T_min 0.8544 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.262 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 408 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.12 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 92 _refine_ls_number_reflns 1057 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0524 _refine_ls_R_factor_gt 0.0393 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.1776P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1057 _refine_ls_wR_factor_ref 0.1163 _reflns_number_gt 825 _reflns_number_total 1057 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '507 K' was changed to '507' - the value should be numeric and without a unit designator. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 1100994 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.19276(12) 0.56628(9) 1.06976(10) 0.0519(4) Uani 1 1 d . . . N2 N 0.35247(14) 0.61743(10) 0.88447(13) 0.0465(4) Uani 1 1 d . . . C1U C 0.21616(15) 0.57441(10) 0.93714(14) 0.0377(4) Uani 1 1 d . . . C2 C 0.61324(18) 0.70556(13) 0.88586(16) 0.0447(4) Uani 1 1 d . . . C1 C 0.47868(18) 0.66017(14) 0.97581(16) 0.0475(4) Uani 1 1 d . . . C3 C 0.7500 0.7500 0.9768(2) 0.0497(6) Uani 1 2 d S . . N1 N 0.10910(17) 0.54028(12) 0.83910(14) 0.0522(4) Uani 1 1 d . . . H1 H 0.017(2) 0.5124(13) 0.865(2) 0.055(5) Uiso 1 1 d . . . H2 H 0.133(2) 0.5440(13) 0.746(2) 0.051(4) Uiso 1 1 d . . . H22 H 0.658(2) 0.6539(16) 0.822(2) 0.070(6) Uiso 1 1 d . . . H11 H 0.519(2) 0.6086(17) 1.040(2) 0.076(6) Uiso 1 1 d . . . H3 H 0.361(2) 0.6244(13) 0.794(2) 0.056(5) Uiso 1 1 d . . . H12 H 0.425(2) 0.7131(14) 1.040(2) 0.068(5) Uiso 1 1 d . . . H21 H 0.564(2) 0.7569(17) 0.820(2) 0.075(5) Uiso 1 1 d . . . H31 H 0.793(3) 0.6982(16) 1.038(2) 0.085(6) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0435(6) 0.0861(8) 0.0263(6) 0.0007(5) 0.0013(4) -0.0185(5) N2 0.0422(7) 0.0716(9) 0.0257(7) -0.0013(6) 0.0021(5) -0.0190(6) C1U 0.0345(7) 0.0502(8) 0.0284(7) -0.0009(6) 0.0002(5) -0.0048(5) C2 0.0418(8) 0.0564(9) 0.0358(8) -0.0005(7) 0.0014(6) -0.0140(7) C1 0.0414(8) 0.0678(10) 0.0333(8) -0.0009(7) -0.0009(6) -0.0185(7) C3 0.0454(11) 0.0678(14) 0.0360(11) 0.000 0.000 -0.0197(11) N1 0.0417(7) 0.0869(10) 0.0282(7) -0.0008(6) -0.0003(5) -0.0226(7)