#------------------------------------------------------------------------------ #$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101004.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_1101004 _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-decylurea' _chemical_melting_point 385.3 _chemical_formula_moiety 'C11 H24 N2 O' _chemical_formula_sum 'C11 H24 N2 O' _chemical_formula_weight 200.32 _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 18.336(4) _cell_length_b 7.5383(15) _cell_length_c 9.2943(19) _cell_angle_alpha 90.00 _cell_angle_beta 94.584(4) _cell_angle_gamma 90.00 _cell_volume 1280.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 1177 _cell_measurement_theta_min 2.923 _cell_measurement_theta_max 22.682 _exptl_crystal_description ? _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.039 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 448 _exptl_absorpt_correction_type empirical _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_T_min 0.568388 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)' _diffrn_ambient_temperature 296(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 7184 _diffrn_reflns_av_R_equivalents 0.0473 _diffrn_reflns_av_sigmaI/netI 0.0712 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 27.50 _reflns_number_total 2677 _reflns_number_gt 1139 _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^)+(0.0535P)^2^+0.0000P] 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 2677 _refine_ls_number_parameters 223 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1310 _refine_ls_R_factor_gt 0.0474 _refine_ls_wR_factor_ref 0.1126 _refine_ls_wR_factor_gt 0.0968 _refine_ls_goodness_of_fit_ref 0.786 _refine_ls_restrained_S_all 0.786 _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 C1U C 0.05755(10) 0.2254(2) 0.57705(17) 0.0456(5) Uani 1 1 d . . . C1 C 0.11605(13) 0.5120(3) 0.54810(19) 0.0517(5) Uani 1 1 d . . . C2 C 0.15465(13) 0.6535(3) 0.6392(2) 0.0534(5) Uani 1 1 d . . . C3 C 0.18366(13) 0.8006(3) 0.5505(2) 0.0560(6) Uani 1 1 d . . . C4 C 0.22660(14) 0.9413(3) 0.6376(2) 0.0587(6) Uani 1 1 d . . . C5 C 0.25718(15) 1.0843(3) 0.5467(2) 0.0617(6) Uani 1 1 d . . . C6 C 0.30033(15) 1.2257(3) 0.6317(2) 0.0672(6) Uani 1 1 d . . . C7 C 0.33214(15) 1.3659(3) 0.5409(2) 0.0693(6) Uani 1 1 d . . . C8 C 0.37574(18) 1.5083(4) 0.6227(3) 0.0817(8) Uani 1 1 d . . . C9 C 0.4064(2) 1.6466(4) 0.5284(4) 0.1043(10) Uani 1 1 d . . . C10 C 0.4526(3) 1.7833(7) 0.6071(6) 0.1501(17) Uani 1 1 d . . . H5B H 0.2884(11) 1.038(3) 0.4798(19) 0.074(7) Uiso 1 1 d . . . H1 H 0.0941(9) 0.380(2) 0.7261(19) 0.060(6) Uiso 1 1 d . . . H10B H 0.474(2) 1.869(5) 0.535(4) 0.199(16) Uiso 1 1 d . . . H2 H 0.0378(9) 0.130(2) 0.7597(19) 0.054(5) Uiso 1 1 d . . . H10C H 0.493(2) 1.716(5) 0.667(4) 0.24(3) Uiso 1 1 d . . . H3 H 0.0041(12) 0.017(3) 0.636(2) 0.099(9) Uiso 1 1 d . . . H8B H 0.4147(14) 1.455(3) 0.680(3) 0.116(10) Uiso 1 1 d . . . H7B H 0.3645(11) 1.315(3) 0.475(2) 0.083(7) Uiso 1 1 d . . . H9B H 0.4389(15) 1.586(4) 0.451(3) 0.142(11) Uiso 1 1 d . . . H4A H 0.1913(10) 0.990(2) 0.7055(18) 0.066(6) Uiso 1 1 d . . . H2B H 0.1950(10) 0.605(2) 0.7024(17) 0.059(6) Uiso 1 1 d . . . H3B H 0.2143(9) 0.754(2) 0.4788(18) 0.060(6) Uiso 1 1 d . . . H4B H 0.2667(10) 0.886(3) 0.7019(19) 0.072(6) Uiso 1 1 d . . . H6B H 0.3418(11) 1.171(3) 0.690(2) 0.084(7) Uiso 1 1 d . . . H1A H 0.0742(10) 0.565(3) 0.4867(18) 0.069(6) Uiso 1 1 d . . . H2A H 0.1205(9) 0.687(2) 0.7026(19) 0.064(6) Uiso 1 1 d . . . H3A H 0.1432(10) 0.850(2) 0.4910(19) 0.068(6) Uiso 1 1 d . . . H5A H 0.2174(11) 1.139(3) 0.486(2) 0.075(7) Uiso 1 1 d . . . H6A H 0.2693(10) 1.281(3) 0.699(2) 0.080(7) Uiso 1 1 d . . . H7A H 0.2902(12) 1.424(3) 0.479(2) 0.098(8) Uiso 1 1 d . . . H8A H 0.3473(12) 1.556(3) 0.696(2) 0.105(9) Uiso 1 1 d . . . H9A H 0.3682(17) 1.693(4) 0.458(3) 0.155(14) Uiso 1 1 d . . . H10A H 0.4253(19) 1.850(5) 0.672(4) 0.182(19) Uiso 1 1 d . . . H1B H 0.1496(8) 0.464(2) 0.4792(16) 0.051(5) Uiso 1 1 d . . . N1 N 0.08908(9) 0.3718(2) 0.63476(16) 0.0526(5) Uani 1 1 d . . . N2 N 0.03370(11) 0.1061(2) 0.66854(17) 0.0605(5) Uani 1 1 d . . . O1 O 0.05109(7) 0.20212(16) 0.44397(11) 0.0562(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 C1U 0.0637(13) 0.0379(11) 0.0349(10) 0.0006(9) 0.0016(8) -0.0032(10) C1 0.0756(16) 0.0425(12) 0.0367(10) -0.0015(9) 0.0027(11) -0.0086(11) C2 0.0706(15) 0.0464(13) 0.0426(11) -0.0013(9) -0.0002(11) -0.0059(11) C3 0.0769(16) 0.0445(12) 0.0460(11) -0.0012(10) 0.0020(11) -0.0090(12) C4 0.0752(16) 0.0493(13) 0.0506(11) -0.0003(10) -0.0016(12) -0.0122(12) C5 0.0807(17) 0.0475(13) 0.0562(12) -0.0010(11) 0.0024(13) -0.0095(12) C6 0.0873(18) 0.0529(14) 0.0604(13) -0.0028(12) 0.0007(13) -0.0125(13) C7 0.0811(17) 0.0570(15) 0.0693(14) 0.0016(12) 0.0028(14) -0.0126(14) C8 0.095(2) 0.0610(17) 0.0875(18) -0.0027(14) 0.0011(18) -0.0195(15) C9 0.120(3) 0.077(2) 0.117(2) -0.0011(18) 0.019(2) -0.0392(19) C10 0.160(4) 0.100(3) 0.193(5) -0.019(3) 0.034(4) -0.066(3) N1 0.0842(12) 0.0434(10) 0.0301(8) -0.0034(7) 0.0030(8) -0.0147(8) N2 0.0988(14) 0.0517(11) 0.0314(9) -0.0004(8) 0.0063(9) -0.0201(10) O1 0.0943(10) 0.0452(7) 0.0283(6) -0.0020(5) 0.0004(5) -0.0123(7) _cod_database_code 1101004