#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/1/1101001.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_1101001 _journal_name_full 'Journal of Molecular Structure' _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name _publ_author_address 'Masao Hashimoto' ; Department of Chemistry Facult of Science Kobe University Nada-ku,Kobe 657-8501 Japan ; 'Fukue Tajima' ; Department of Chemistry Facult of Science Kobe University Nada-ku,Kobe 657-8501 Japan ; 'Kazuo Eda' ; Department of Chemistry Facult of Science Kobe University Nada-ku,Kobe 657-8501 Japan ; 'Kimiaki Yamamura' ; Department of Chemistry Facult of Science Kobe University Nada-ku,Kobe 657-8501 Japan ; 'Tadashi Okazaki' ; Department of General Education Kobe City College of Technology 8-3 Gakuen-higashi-machi Nishi-ku, Kobe 651-2194 Japan ; _chemical_name_systematic ; ? ; _chemical_name_common 'n-octylurea' _chemical_melting_point 374.6 _chemical_formula_moiety 'C9 H20 N2 O' _chemical_formula_sum 'C9 H20 N2 O' _chemical_formula_weight 172.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic 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 32.020(6) _cell_length_b 7.4123(14) _cell_length_c 9.3147(17) _cell_angle_alpha 90.00 _cell_angle_beta 97.939(4) _cell_angle_gamma 90.00 _cell_volume 2189.6(7) _cell_formula_units_Z 8 _cell_measurement_temperature 299(2) _cell_measurement_reflns_used 1809 _cell_measurement_theta_min 2.569 _cell_measurement_theta_max 24.741 _exptl_crystal_description ? _exptl_crystal_colour colorless _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.045 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 768 _exptl_absorpt_coefficient_mu 0.069 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.459716 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)' _diffrn_ambient_temperature 299(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 6149 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_sigmaI/netI 0.0342 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 27.42 _reflns_number_total 2283 _reflns_number_gt 1396 _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^)+(0.1106P)^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 2283 _refine_ls_number_parameters 189 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0930 _refine_ls_R_factor_gt 0.0607 _refine_ls_wR_factor_ref 0.1725 _refine_ls_wR_factor_gt 0.1587 _refine_ls_goodness_of_fit_ref 0.955 _refine_ls_restrained_S_all 0.955 _refine_ls_shift/su_max 0.001 _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 0.71628(5) 1.0209(2) 0.55221(17) 0.0447(4) Uani 1 1 d . . . C1 C 0.68149(7) 0.7293(3) 0.49994(19) 0.0519(5) Uani 1 1 d . . . C2 C 0.66055(7) 0.5838(2) 0.5786(2) 0.0532(5) Uani 1 1 d . . . C3 C 0.64135(7) 0.4362(3) 0.4783(2) 0.0568(5) Uani 1 1 d . . . C4 C 0.61843(7) 0.2922(3) 0.5529(2) 0.0588(5) Uani 1 1 d . . . C5 C 0.59783(7) 0.1490(3) 0.4503(2) 0.0628(6) Uani 1 1 d . . . C6 C 0.57598(8) 0.0012(3) 0.5243(3) 0.0683(6) Uani 1 1 d . . . C7 C 0.55401(10) -0.1380(4) 0.4219(3) 0.0869(8) Uani 1 1 d . . . C8 C 0.53278(12) -0.2855(5) 0.4965(5) 0.1163(12) Uani 1 1 d . . . H1 H 0.6950(5) 0.859(2) 0.684(2) 0.056(5) Uiso 1 1 d . . . H2 H 0.7281(5) 1.118(2) 0.739(2) 0.056(5) Uiso 1 1 d . . . H3 H 0.7432(6) 1.232(3) 0.632(2) 0.057(6) Uiso 1 1 d . . . H1B H 0.6619(6) 0.780(3) 0.427(2) 0.072(6) Uiso 1 1 d . . . H2B H 0.6397(7) 0.639(3) 0.625(3) 0.089(7) Uiso 1 1 d . . . H3B H 0.6216(7) 0.488(3) 0.410(3) 0.082(7) Uiso 1 1 d . . . H4B H 0.5967(7) 0.349(3) 0.604(3) 0.086(7) Uiso 1 1 d . . . H5B H 0.5767(6) 0.208(3) 0.380(3) 0.076(6) Uiso 1 1 d . . . H6B H 0.5563(7) 0.059(3) 0.575(3) 0.087(8) Uiso 1 1 d . . . H7B H 0.5326(8) -0.068(4) 0.361(3) 0.112(10) Uiso 1 1 d . . . H8C H 0.5123(11) -0.235(4) 0.550(4) 0.150(14) Uiso 1 1 d . . . H1A H 0.7036(6) 0.675(3) 0.449(2) 0.073(6) Uiso 1 1 d . . . H2A H 0.6836(6) 0.536(3) 0.651(3) 0.073(6) Uiso 1 1 d . . . H3A H 0.6642(6) 0.379(3) 0.431(2) 0.069(6) Uiso 1 1 d . . . H4A H 0.6387(6) 0.232(3) 0.627(2) 0.076(6) Uiso 1 1 d . . . H5A H 0.6200(7) 0.092(3) 0.397(3) 0.095(8) Uiso 1 1 d . . . H6A H 0.5976(8) -0.060(3) 0.593(3) 0.092(8) Uiso 1 1 d . . . H7A H 0.5746(9) -0.192(4) 0.372(4) 0.124(11) Uiso 1 1 d . . . H8B H 0.5184(10) -0.371(5) 0.420(4) 0.139(11) Uiso 1 1 d . . . H8A H 0.5518(12) -0.358(6) 0.581(5) 0.180(16) Uiso 1 1 d . . . N1 N 0.69802(5) 0.8721(2) 0.59729(16) 0.0519(4) Uani 1 1 d . . . N2 N 0.73089(6) 1.1411(2) 0.65353(17) 0.0590(5) Uani 1 1 d . . . O1 O 0.71964(4) 1.04442(16) 0.42179(12) 0.0570(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 0.0639(10) 0.0438(10) 0.0283(9) 0.0001(7) 0.0131(7) 0.0002(7) C1 0.0747(12) 0.0479(11) 0.0350(10) -0.0007(8) 0.0138(9) -0.0050(9) C2 0.0747(12) 0.0494(11) 0.0379(10) 0.0006(8) 0.0157(9) -0.0048(9) C3 0.0788(13) 0.0499(12) 0.0435(11) 0.0000(8) 0.0148(10) -0.0040(10) C4 0.0789(13) 0.0507(11) 0.0489(11) 0.0003(9) 0.0168(10) -0.0057(10) C5 0.0792(14) 0.0542(13) 0.0559(12) -0.0001(10) 0.0122(11) -0.0079(10) C6 0.0782(14) 0.0549(13) 0.0735(15) 0.0044(11) 0.0169(12) -0.0061(11) C7 0.0926(18) 0.0647(16) 0.103(2) -0.0050(14) 0.0137(16) -0.0202(14) C8 0.109(2) 0.080(2) 0.162(4) 0.010(2) 0.027(3) -0.0309(18) N1 0.0822(11) 0.0495(9) 0.0266(8) 0.0012(6) 0.0166(7) -0.0101(7) N2 0.0974(12) 0.0561(10) 0.0259(8) -0.0008(7) 0.0168(8) -0.0217(9) O1 0.0971(10) 0.0531(8) 0.0243(7) -0.0003(5) 0.0212(6) -0.0102(6) _cod_database_code 1101001