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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/1/10/10/1101007.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_1101007
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         'C12 H26 N2 O'
_chemical_formula_sum            'C12 H26 N2 O'
_chemical_formula_weight         214.35
_chemical_melting_point          385.6
_chemical_name_common            n-undecylurea
_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                 97.540(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.617(3)
_cell_length_b                   7.5941(13)
_cell_length_c                   9.3394(16)
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.616
_cell_measurement_theta_min      2.200
_cell_volume                     1379.3(4)
_diffrn_ambient_temperature      273(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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7314
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.457447
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0600
_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)+(0.1129P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                1853
_reflns_number_total             2751
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101007
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
C1 C 0.39188(10) 0.5107(2) 0.99990(17) 0.0457(4) Uani 1 1 d . . .
C2 C 0.35532(10) 0.6510(2) 1.07509(19) 0.0493(5) Uani 1 1 d . . .
C3 C 0.32840(10) 0.7983(2) 0.97413(19) 0.0506(5) Uani 1 1 d . . .
C4 C 0.28790(11) 0.9367(2) 1.04382(19) 0.0537(5) Uani 1 1 d . . .
C5 C 0.26001(11) 1.0816(2) 0.9407(2) 0.0558(5) Uani 1 1 d . . .
C6 C 0.21841(12) 1.2199(3) 1.0097(2) 0.0617(5) Uani 1 1 d . . .
C7 C 0.18935(12) 1.3628(3) 0.9064(2) 0.0600(5) Uani 1 1 d . . .
C8 C 0.14716(13) 1.4999(3) 0.9737(2) 0.0694(6) Uani 1 1 d . . .
C9 C 0.12017(13) 1.6450(3) 0.8718(3) 0.0691(6) Uani 1 1 d . . .
C10 C 0.07559(19) 1.7781(4) 0.9344(3) 0.0983(10) Uani 1 1 d . . .
C11 C 0.04817(17) 1.9202(4) 0.8323(3) 0.1272(13) Uani 1 1 d . . .
H11A H 0.0857 1.9815 0.7985 0.191 Uiso 1 1 calc R . .
H11B H 0.0216 2.0013 0.8812 0.191 Uiso 1 1 calc R . .
H11C H 0.0195 1.8691 0.7518 0.191 Uiso 1 1 calc R . .
C1U C 0.44645(8) 0.2242(2) 1.05291(16) 0.0407(4) Uani 1 1 d . . .
H1 H 0.4150(9) 0.383(2) 1.182(2) 0.056(5) Uiso 1 1 d . . .
H2 H 0.4666(9) 0.133(2) 1.234(2) 0.050(5) Uiso 1 1 d . . .
H3 H 0.4904(8) 0.019(2) 1.1300(18) 0.043(5) Uiso 1 1 d . . .
H1A H 0.3630(8) 0.463(2) 0.924(2) 0.051(5) Uiso 1 1 d . . .
H4A H 0.2507(11) 0.887(3) 1.082(2) 0.070(6) Uiso 1 1 d . . .
H8A H 0.1078(12) 1.435(3) 1.019(3) 0.099(8) Uiso 1 1 d . . .
H2A H 0.3186(10) 0.595(3) 1.115(2) 0.069(6) Uiso 1 1 d . . .
H3A H 0.2992(10) 0.752(3) 0.899(3) 0.068(6) Uiso 1 1 d . . .
H5A H 0.2317(10) 1.034(3) 0.861(2) 0.069(6) Uiso 1 1 d . . .
H6A H 0.1817(12) 1.165(3) 1.056(3) 0.089(7) Uiso 1 1 d . . .
H7A H 0.1621(10) 1.308(3) 0.824(2) 0.071(6) Uiso 1 1 d . . .
H9A H 0.0949(13) 1.591(3) 0.795(3) 0.093(8) Uiso 1 1 d . . .
H10A H 0.0257(16) 1.711(4) 0.945(3) 0.125(11) Uiso 1 1 d . . .
H1B H 0.4311(10) 0.568(3) 0.954(2) 0.066(5) Uiso 1 1 d . . .
H2B H 0.3847(10) 0.694(3) 1.159(2) 0.073(6) Uiso 1 1 d . . .
H3B H 0.3682(10) 0.858(3) 0.939(2) 0.069(6) Uiso 1 1 d . . .
H4B H 0.3160(10) 0.986(3) 1.132(2) 0.069(6) Uiso 1 1 d . . .
H5B H 0.3016(11) 1.139(3) 0.897(2) 0.082(7) Uiso 1 1 d . . .
H6B H 0.2457(10) 1.271(3) 1.101(3) 0.072(6) Uiso 1 1 d . . .
H7B H 0.2285(11) 1.424(3) 0.864(2) 0.072(6) Uiso 1 1 d . . .
H8B H 0.1729(12) 1.551(3) 1.060(3) 0.092(7) Uiso 1 1 d . . .
H9B H 0.1609(12) 1.712(3) 0.838(3) 0.086(7) Uiso 1 1 d . . .
H10B H 0.099(2) 1.823(5) 1.012(5) 0.170(17) Uiso 1 1 d . . .
N1 N 0.41650(8) 0.36999(18) 1.09724(15) 0.0472(4) Uani 1 1 d . . .
N2 N 0.46861(9) 0.1064(2) 1.15424(16) 0.0545(5) Uani 1 1 d . . .
O1 O 0.45240(6) 0.20149(14) 0.92300(11) 0.0512(4) Uani 1 1 d . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 22388930
