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#$Date: 2025-08-18 15:40:47 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101014.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_1101014
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
 Exploration of plastic-like phases in alkylurea systems.
 A thermal and X-ray study
;
_journal_issue                   1-3
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              23
_journal_page_last               33
_journal_paper_doi               10.1016/j.molstruc.2004.08.008
_journal_volume                  734
_journal_year                    2005
_chemical_formula_moiety         'C15 H32 N2 O'
_chemical_formula_sum            'C15 H32 N2 O'
_chemical_formula_weight         256.43
_chemical_melting_point          387.4
_chemical_name_common            n-tetradecylurea
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.332(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.257(6)
_cell_length_b                   7.4723(19)
_cell_length_c                   9.269(2)
_cell_measurement_reflns_used    1299
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.996
_cell_measurement_theta_min      2.628
_cell_volume                     1610.8(7)
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8633
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0875P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                1781
_reflns_number_total             3296
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101014
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'
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 0.04464(9) -0.2723(3) 0.5692(2) 0.0216(5) Uani 1 1 d . . .
N1 N 0.06892(8) -0.1241(3) 0.62383(19) 0.0248(5) Uani 1 1 d . . .
N2 N 0.02506(9) -0.3934(3) 0.66336(19) 0.0283(5) Uani 1 1 d . . .
O1 O 0.04011(6) -0.2946(2) 0.43560(14) 0.0273(4) Uani 1 1 d . . .
C4 C 0.17415(10) 0.4551(3) 0.6263(2) 0.0267(5) Uani 1 1 d . . .
C6 C 0.23022(10) 0.7461(3) 0.6288(2) 0.0281(6) Uani 1 1 d . . .
C2 C 0.11829(10) 0.1636(3) 0.6255(2) 0.0258(5) Uani 1 1 d . . .
C1 C 0.09151(11) 0.0178(3) 0.5342(2) 0.0249(5) Uani 1 1 d . . .
C5 C 0.20222(10) 0.6012(3) 0.5374(2) 0.0268(5) Uani 1 1 d . . .
C8 C 0.28766(11) 1.0354(3) 0.6370(2) 0.0302(6) Uani 1 1 d . . .
C7 C 0.26099(11) 0.8896(3) 0.5437(2) 0.0302(6) Uani 1 1 d . . .
C9 C 0.31978(11) 1.1777(3) 0.5527(3) 0.0319(6) Uani 1 1 d . . .
C3 C 0.14458(10) 0.3120(3) 0.5362(2) 0.0266(5) Uani 1 1 d . . .
C10 C 0.34539(11) 1.3245(3) 0.6462(3) 0.0327(6) Uani 1 1 d . . .
C12 C 0.40193(11) 1.6144(4) 0.6578(3) 0.0347(6) Uani 1 1 d . . .
C11 C 0.37859(12) 1.4651(4) 0.5635(3) 0.0372(6) Uani 1 1 d . . .
C13 C 0.43631(14) 1.7539(4) 0.5786(3) 0.0472(7) Uani 1 1 d . . .
C14 C 0.45950(16) 1.9003(5) 0.6759(4) 0.0590(9) Uani 1 1 d . . .
H12A H 0.3677(10) 1.673(3) 0.708(2) 0.036(6) Uiso 1 1 d . . .
H10B H 0.3732(10) 1.267(3) 0.721(3) 0.036(6) Uiso 1 1 d . . .
H11B H 0.4105(11) 1.409(4) 0.516(3) 0.051(8) Uiso 1 1 d . . .
H5B H 0.2330(10) 0.553(3) 0.478(3) 0.037(7) Uiso 1 1 d . . .
H10A H 0.3131(10) 1.383(3) 0.696(3) 0.040(7) Uiso 1 1 d . . .
H8A H 0.2559(10) 1.097(4) 0.694(3) 0.044(7) Uiso 1 1 d . . .
H8B H 0.3139(9) 0.980(3) 0.708(2) 0.034(6) Uiso 1 1 d . . .
H7A H 0.2316(9) 0.948(3) 0.470(2) 0.030(6) Uiso 1 1 d . . .
H9B H 0.3494(10) 1.118(4) 0.496(3) 0.045(7) Uiso 1 1 d . . .
H3B H 0.1717(10) 0.264(3) 0.471(3) 0.034(6) Uiso 1 1 d . . .
H6A H 0.2007(10) 0.807(3) 0.694(3) 0.040(7) Uiso 1 1 d . . .
H1B H 0.1196(9) -0.033(3) 0.474(2) 0.028(6) Uiso 1 1 d . . .
H7B H 0.2913(10) 0.835(4) 0.482(3) 0.048(7) Uiso 1 1 d . . .
H5A H 0.1718(10) 0.655(3) 0.472(3) 0.041(7) Uiso 1 1 d . . .
H4B H 0.2041(10) 0.399(3) 0.686(2) 0.034(6) Uiso 1 1 d . . .
H6B H 0.2582(10) 0.686(3) 0.696(3) 0.039(7) Uiso 1 1 d . . .
H9A H 0.2929(10) 1.236(3) 0.486(3) 0.042(7) Uiso 1 1 d . . .
H4A H 0.1454(10) 0.514(3) 0.691(3) 0.037(7) Uiso 1 1 d . . .
H1A H 0.0603(10) 0.065(4) 0.474(3) 0.044(7) Uiso 1 1 d . . .
H11A H 0.3540(10) 1.521(3) 0.486(3) 0.046(7) Uiso 1 1 d . . .
H2B H 0.1473(9) 0.116(3) 0.689(2) 0.028(6) Uiso 1 1 d . . .
H13B H 0.4721(11) 1.690(4) 0.537(3) 0.057(8) Uiso 1 1 d . . .
H2A H 0.0865(10) 0.208(3) 0.689(3) 0.042(7) Uiso 1 1 d . . .
H3A H 0.1129(10) 0.368(3) 0.472(3) 0.043(7) Uiso 1 1 d . . .
H14B H 0.4806(14) 1.986(5) 0.623(3) 0.081(11) Uiso 1 1 d . . .
H13A H 0.4126(13) 1.809(4) 0.507(3) 0.068(10) Uiso 1 1 d . . .
H14A H 0.4286(14) 1.959(5) 0.739(3) 0.088(12) Uiso 1 1 d . . .
H14C H 0.4892(14) 1.853(4) 0.746(4) 0.086(11) Uiso 1 1 d . . .
H2 H 0.0285(10) -0.371(3) 0.758(3) 0.047(7) Uiso 1 1 d . . .
H12B H 0.4264(11) 1.557(4) 0.732(3) 0.049(8) Uiso 1 1 d . . .
H1 H 0.0711(9) -0.120(3) 0.713(3) 0.034(7) Uiso 1 1 d . . .
H3 H 0.0064(11) -0.494(4) 0.635(3) 0.049(8) Uiso 1 1 d . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 458587
