#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/1/1101002.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_1101002 _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-nonylurea' _chemical_melting_point 380.3 _chemical_formula_moiety 'C10 H22 N2 O' _chemical_formula_sum 'C10 H22 N2 O' _chemical_formula_weight 186.30 _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 17.774(4) _cell_length_b 7.4623(16) _cell_length_c 9.264(2) _cell_angle_alpha 90.00 _cell_angle_beta 103.726(4) _cell_angle_gamma 90.00 _cell_volume 1193.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 297(2) _cell_measurement_reflns_used 1698 _cell_measurement_theta_min 2.291 _cell_measurement_theta_max 25.411 _exptl_crystal_description ? _exptl_crystal_colour colorless _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.44 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.037 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 416 _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.622427 _exptl_absorpt_correction_T_max 1.000000 _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 6431 _diffrn_reflns_av_R_equivalents 0.0350 _diffrn_reflns_av_sigmaI/netI 0.0444 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 27.22 _reflns_number_total 2447 _reflns_number_gt 1372 _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^)+(0.1033P)^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 2447 _refine_ls_number_parameters 206 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1056 _refine_ls_R_factor_gt 0.0566 _refine_ls_wR_factor_ref 0.1549 _refine_ls_wR_factor_gt 0.1357 _refine_ls_goodness_of_fit_ref 0.856 _refine_ls_restrained_S_all 0.856 _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 0.37584(13) 0.0165(3) 0.47572(19) 0.0457(5) Uani 1 1 d . . . C2 C 0.33505(13) 0.1577(3) 0.5446(2) 0.0478(5) Uani 1 1 d . . . C3 C 0.30304(14) 0.3072(3) 0.4381(2) 0.0501(5) Uani 1 1 d . . . C4 C 0.25778(14) 0.4468(3) 0.5010(2) 0.0531(5) Uani 1 1 d . . . C5 C 0.22443(14) 0.5938(3) 0.3920(2) 0.0550(5) Uani 1 1 d . . . C6 C 0.17866(17) 0.7318(3) 0.4533(3) 0.0635(6) Uani 1 1 d . . . C7 C 0.14441(15) 0.8794(3) 0.3473(3) 0.0655(6) Uani 1 1 d . . . C8 C 0.0990(2) 1.0170(4) 0.4100(4) 0.0951(10) Uani 1 1 d . . . C9 C 0.0649(3) 1.1621(6) 0.3028(7) 0.1347(17) Uani 1 1 d . . . C1U C 0.43831(10) -0.2739(2) 0.54114(17) 0.0396(4) Uani 1 1 d . . . H1 H 0.3979(12) -0.120(3) 0.664(3) 0.064(6) Uiso 1 1 d . . . H2 H 0.4593(11) -0.374(3) 0.737(2) 0.056(6) Uiso 1 1 d . . . H3 H 0.4914(11) -0.491(3) 0.628(2) 0.054(6) Uiso 1 1 d . . . H1A H 0.3417(11) -0.031(3) 0.388(2) 0.066(6) Uiso 1 1 d . . . H2A H 0.2933(11) 0.106(3) 0.579(2) 0.049(5) Uiso 1 1 d . . . H3A H 0.2714(12) 0.263(3) 0.353(2) 0.063(6) Uiso 1 1 d . . . H4A H 0.2163(12) 0.390(3) 0.535(2) 0.060(6) Uiso 1 1 d . . . H5A H 0.1868(12) 0.543(3) 0.304(2) 0.067(6) Uiso 1 1 d . . . H6A H 0.1349(14) 0.679(3) 0.482(3) 0.084(8) Uiso 1 1 d . . . H7A H 0.1064(15) 0.821(3) 0.255(3) 0.092(8) Uiso 1 1 d . . . H8A H 0.0589(16) 0.953(4) 0.444(3) 0.106(10) Uiso 1 1 d . . . H9A H 0.033(3) 1.222(6) 0.335(5) 0.18(2) Uiso 1 1 d . . . H1B H 0.4182(12) 0.072(3) 0.438(2) 0.059(6) Uiso 1 1 d . . . H2B H 0.3727(11) 0.193(3) 0.633(2) 0.065(6) Uiso 1 1 d . . . H3B H 0.3471(11) 0.362(3) 0.404(2) 0.060(6) Uiso 1 1 d . . . H4B H 0.2942(13) 0.494(3) 0.589(3) 0.079(7) Uiso 1 1 d . . . H5B H 0.2692(13) 0.658(3) 0.356(2) 0.074(7) Uiso 1 1 d . . . H6B H 0.2096(15) 0.774(4) 0.535(3) 0.092(9) Uiso 1 1 d . . . H7B H 0.1874(13) 0.945(3) 0.317(2) 0.075(7) Uiso 1 1 d . . . H8B H 0.1345(18) 1.064(5) 0.495(4) 0.125(13) Uiso 1 1 d . . . H9B H 0.023(3) 1.103(6) 0.202(5) 0.172(17) Uiso 1 1 d . . . H9C H 0.101(2) 1.228(6) 0.257(5) 0.18(2) Uiso 1 1 d . . . N1 N 0.40476(9) -0.1267(2) 0.57970(16) 0.0456(4) Uani 1 1 d . . . N2 N 0.46372(11) -0.3946(2) 0.64786(16) 0.0541(5) Uani 1 1 d . . . O1 O 0.44486(7) -0.29673(16) 0.41142(11) 0.0500(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 0.0682(13) 0.0400(11) 0.0297(9) 0.0020(8) 0.0134(9) 0.0066(9) C2 0.0691(14) 0.0419(12) 0.0344(9) 0.0011(8) 0.0162(9) 0.0060(9) C3 0.0731(14) 0.0410(12) 0.0368(10) -0.0005(9) 0.0139(9) 0.0053(10) C4 0.0741(15) 0.0437(12) 0.0431(11) 0.0026(9) 0.0174(10) 0.0073(10) C5 0.0732(15) 0.0443(12) 0.0469(11) 0.0026(9) 0.0134(10) 0.0058(10) C6 0.0817(17) 0.0516(14) 0.0591(14) 0.0019(11) 0.0206(12) 0.0108(12) C7 0.0703(15) 0.0511(14) 0.0746(15) 0.0078(12) 0.0163(12) 0.0072(11) C8 0.095(2) 0.068(2) 0.125(3) 0.0033(19) 0.030(2) 0.0267(17) C9 0.116(3) 0.077(3) 0.198(5) 0.026(3) 0.010(3) 0.041(2) C1U 0.0579(11) 0.0380(10) 0.0240(8) 0.0001(7) 0.0117(7) 0.0011(8) N1 0.0757(11) 0.0388(9) 0.0243(7) 0.0003(6) 0.0158(7) 0.0119(7) N2 0.0933(13) 0.0473(10) 0.0245(8) 0.0048(7) 0.0196(8) 0.0210(9) O1 0.0897(10) 0.0410(8) 0.0233(6) 0.0013(5) 0.0211(6) 0.0107(7)