#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100992.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_1100992 _journal_name_full 'Journal of Molecular Structure' _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Masao Hashimoto' 'Fukue Tajima' 'Kazuo Eda' 'Kimiaki Yamamura' 'Tadashi Okazaki' _chemical_name_common 'n-butylurea' _chemical_melting_point 365.4 _chemical_formula_moiety 'C5 H12 N2 O' _chemical_formula_sum 'C5 H12 N2 O' _chemical_formula_weight 116.17 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 4.6629(15) _cell_length_b 5.7364(19) _cell_length_c 25.863(8) _cell_angle_alpha 90.00 _cell_angle_beta 94.627(5) _cell_angle_gamma 90.00 _cell_volume 689.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 734 _cell_measurement_theta_min 3.161 _cell_measurement_theta_max 24.741 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.119 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 256 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6893 _exptl_absorpt_correction_T_max 0.9898 _exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)' _diffrn_ambient_temperature 293(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 3708 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0391 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 27.38 _reflns_number_total 1396 _reflns_number_gt 1050 _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^)+(0.0786P)^2^+0.1031P] 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 1396 _refine_ls_number_parameters 121 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0652 _refine_ls_R_factor_gt 0.0489 _refine_ls_wR_factor_ref 0.1412 _refine_ls_wR_factor_gt 0.1320 _refine_ls_goodness_of_fit_ref 0.988 _refine_ls_restrained_S_all 0.988 _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 C1 C 0.6200(4) 0.6949(3) 0.13543(8) 0.0582(5) Uani 1 1 d . . . C2 C 0.8139(4) 0.5436(3) 0.10599(8) 0.0551(5) Uani 1 1 d . . . C3 C 0.6454(5) 0.3625(4) 0.07336(9) 0.0663(6) Uani 1 1 d . . . C4 C 0.8312(7) 0.2065(5) 0.04329(11) 0.0849(7) Uani 1 1 d . . . C1U C 0.6468(3) 1.0202(3) 0.19626(6) 0.0421(4) Uani 1 1 d . . . H1 H 0.965(4) 0.875(3) 0.1665(7) 0.057(5) Uiso 1 1 d . . . H2 H 1.005(5) 1.173(3) 0.2202(7) 0.061(5) Uiso 1 1 d . . . H3 H 0.738(4) 1.274(3) 0.2446(7) 0.059(5) Uiso 1 1 d . . . H1A H 0.470(6) 0.774(4) 0.1118(9) 0.089(7) Uiso 1 1 d . . . H2A H 0.924(5) 0.637(4) 0.0837(9) 0.078(6) Uiso 1 1 d . . . H3A H 0.527(5) 0.448(4) 0.0505(9) 0.086(7) Uiso 1 1 d . . . H4A H 0.941(7) 0.292(5) 0.0184(11) 0.116(10) Uiso 1 1 d . . . H2B H 0.959(5) 0.463(4) 0.1331(8) 0.081(6) Uiso 1 1 d . . . H3B H 0.538(5) 0.274(4) 0.0973(9) 0.084(7) Uiso 1 1 d . . . H4B H 0.719(6) 0.088(5) 0.0241(11) 0.113(9) Uiso 1 1 d . . . H4C H 0.975(7) 0.121(5) 0.0648(11) 0.128(12) Uiso 1 1 d . . . H1B H 0.505(5) 0.605(4) 0.1590(8) 0.073(6) Uiso 1 1 d . . . N1 N 0.7803(3) 0.8697(3) 0.16634(5) 0.0510(4) Uani 1 1 d . . . N2 N 0.8144(3) 1.1723(3) 0.22352(6) 0.0587(5) Uani 1 1 d . . . O1 O 0.3821(2) 1.0165(2) 0.19826(4) 0.0544(4) Uani 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 C1 0.0368(9) 0.0642(11) 0.0734(12) -0.0119(9) 0.0026(8) -0.0042(8) C2 0.0472(10) 0.0530(10) 0.0656(11) -0.0046(8) 0.0068(8) -0.0015(8) C3 0.0626(13) 0.0637(12) 0.0718(13) -0.0083(10) -0.0002(10) -0.0045(10) C4 0.0910(18) 0.0714(15) 0.0932(17) -0.0262(14) 0.0130(15) -0.0069(13) C1U 0.0279(7) 0.0481(8) 0.0509(8) 0.0041(7) 0.0064(6) 0.0020(6) N1 0.0240(7) 0.0617(9) 0.0675(9) -0.0130(7) 0.0051(6) -0.0010(6) N2 0.0260(7) 0.0720(10) 0.0787(10) -0.0243(8) 0.0084(7) -0.0005(7) O1 0.0242(6) 0.0632(8) 0.0768(8) -0.0038(6) 0.0103(5) 0.0006(5)