#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100991.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_1100991 _journal_name_full 'Journal of Molecular Structure' _chemical_name_common '1,4-diureidoalkane' _chemical_melting_point '496 K' _chemical_formula_moiety 'C6 H14 N4 O2' _chemical_formula_sum 'C6 H14 N4 O2' _chemical_formula_weight 174.21 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 13.092(3) _cell_length_b 7.2470(18) _cell_length_c 9.288(2) _cell_angle_alpha 90.00 _cell_angle_beta 103.348(4) _cell_angle_gamma 90.00 _cell_volume 857.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 297(2) _cell_measurement_reflns_used 1053 _cell_measurement_theta_min 3.199 _cell_measurement_theta_max 26.495 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.350 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 376 _exptl_absorpt_coefficient_mu 0.103 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8290 _exptl_absorpt_correction_T_max 0.9918 _exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)' _diffrn_ambient_temperature 297(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2344 _diffrn_reflns_av_R_equivalents 0.0290 _diffrn_reflns_av_sigmaI/netI 0.0410 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 3.20 _diffrn_reflns_theta_max 27.43 _reflns_number_total 895 _reflns_number_gt 651 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.4158P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 895 _refine_ls_number_parameters 83 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0620 _refine_ls_R_factor_gt 0.0448 _refine_ls_wR_factor_ref 0.1168 _refine_ls_wR_factor_gt 0.1072 _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_restrained_S_all 1.136 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 0.32707(11) 1.04200(18) 0.58755(13) 0.0463(4) Uani 1 1 d . . . N2 N 0.38200(13) 0.8689(2) 0.41754(17) 0.0397(4) Uani 1 1 d . . . C1U C 0.33588(14) 1.0199(2) 0.45769(19) 0.0341(4) Uani 1 1 d . . . N1 N 0.29944(15) 1.1443(2) 0.35197(18) 0.0477(5) Uani 1 1 d . . . C1 C 0.42364(17) 0.7223(3) 0.5205(2) 0.0386(5) Uani 1 1 d . . . C2 C 0.47763(17) 0.5782(3) 0.4479(2) 0.0390(5) Uani 1 1 d . . . H22 H 0.4310(17) 0.538(3) 0.364(2) 0.051(6) Uiso 1 1 d . . . H11 H 0.3697(16) 0.667(3) 0.560(2) 0.047(6) Uiso 1 1 d . . . H21 H 0.5354(16) 0.637(3) 0.414(2) 0.049(6) Uiso 1 1 d . . . H12 H 0.4710(16) 0.774(3) 0.606(2) 0.049(6) Uiso 1 1 d . . . H2 H 0.3008(17) 1.120(3) 0.260(3) 0.055(6) Uiso 1 1 d . . . H1 H 0.2661(18) 1.245(4) 0.374(2) 0.056(6) Uiso 1 1 d . . . H3 H 0.3908(17) 0.861(3) 0.327(3) 0.057(7) 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 0.0744(10) 0.0388(8) 0.0299(7) 0.0025(6) 0.0207(6) 0.0158(7) N2 0.0568(10) 0.0343(9) 0.0299(8) 0.0006(7) 0.0137(7) 0.0140(7) C1U 0.0415(10) 0.0302(10) 0.0311(9) -0.0002(7) 0.0095(7) 0.0018(8) N1 0.0743(13) 0.0401(10) 0.0304(9) 0.0036(7) 0.0153(8) 0.0230(9) C1 0.0493(12) 0.0327(10) 0.0353(10) 0.0024(8) 0.0131(9) 0.0080(9) C2 0.0505(12) 0.0314(10) 0.0354(10) -0.0006(8) 0.0108(9) 0.0067(9)