#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101005.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_1101005
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         'C11 H24 N2 O'
_chemical_formula_sum            'C11 H24 N2 O'
_chemical_formula_weight         200.32
_chemical_melting_point          385.3
_chemical_name_common            n-decylurea
_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                 96.371(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.007(4)
_cell_length_b                   7.5233(15)
_cell_length_c                   9.2731(18)
_cell_measurement_reflns_used    1228
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      23.778
_cell_measurement_theta_min      2.210
_cell_volume                     1248.5(4)
_diffrn_ambient_temperature      233(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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6992
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.647382
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.754
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.754
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0517
_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)+(0.0878P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                1186
_reflns_number_total             2600
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101005
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 0.05836(11) -0.2729(3) -0.05498(19) 0.0362(5) Uani 1 1 d . . .
N2 N 0.03347(12) -0.3927(3) -0.15591(19) 0.0469(6) Uani 1 1 d . . .
N1 N 0.09032(10) -0.1263(2) -0.10113(18) 0.0413(5) Uani 1 1 d . . .
O1 O 0.05178(8) -0.29685(18) 0.07644(13) 0.0451(5) Uani 1 1 d . . .
C4 C 0.22848(15) 0.4485(3) -0.0552(2) 0.0437(6) Uani 1 1 d . . .
C2 C 0.15561(14) 0.1587(3) -0.0826(2) 0.0403(6) Uani 1 1 d . . .
C1 C 0.11857(14) 0.0145(3) -0.0035(2) 0.0394(6) Uani 1 1 d . . .
C6 C 0.30229(16) 0.7367(3) -0.0234(2) 0.0476(6) Uani 1 1 d . . .
C3 C 0.18677(15) 0.3057(3) 0.0181(2) 0.0430(6) Uani 1 1 d . . .
C5 C 0.26133(15) 0.5910(3) 0.0480(2) 0.0454(6) Uani 1 1 d . . .
C7 C 0.33852(16) 0.8734(3) 0.0814(3) 0.0504(6) Uani 1 1 d . . .
C8 C 0.37684(17) 1.0259(3) 0.0133(3) 0.0541(7) Uani 1 1 d . . .
C9 C 0.4134(2) 1.1565(4) 0.1209(3) 0.0704(9) Uani 1 1 d . . .
C10 C 0.4509(3) 1.3109(5) 0.0553(5) 0.0870(11) Uani 1 1 d . . .
H5A H 0.2963(12) 0.541(3) 0.123(2) 0.052(6) Uiso 1 1 d . . .
H8A H 0.4115(14) 0.981(4) -0.047(3) 0.087(10) Uiso 1 1 d . . .
H1B H 0.0763(11) 0.066(3) 0.043(2) 0.048(6) Uiso 1 1 d . . .
H8B H 0.3403(11) 1.082(3) -0.057(2) 0.047(6) Uiso 1 1 d . . .
H6B H 0.2671(12) 0.794(3) -0.101(2) 0.058(7) Uiso 1 1 d . . .
H4B H 0.1958(12) 0.504(3) -0.132(2) 0.052(6) Uiso 1 1 d . . .
H4A H 0.2683(13) 0.393(3) -0.100(2) 0.061(7) Uiso 1 1 d . . .
H7B H 0.2973(14) 0.920(3) 0.136(3) 0.071(8) Uiso 1 1 d . . .
H2B H 0.1188(11) 0.206(3) -0.159(2) 0.047(6) Uiso 1 1 d . . .
H7A H 0.3761(13) 0.818(3) 0.149(3) 0.071(8) Uiso 1 1 d . . .
H5B H 0.2180(13) 0.643(3) 0.096(2) 0.063(7) Uiso 1 1 d . . .
H1A H 0.1537(11) -0.031(3) 0.071(2) 0.040(6) Uiso 1 1 d . . .
H3A H 0.2208(11) 0.261(3) 0.092(2) 0.044(6) Uiso 1 1 d . . .
H6A H 0.3425(14) 0.686(3) -0.070(3) 0.073(8) Uiso 1 1 d . . .
H9A H 0.4499(15) 1.088(4) 0.195(3) 0.096(10) Uiso 1 1 d . . .
H2A H 0.1950(12) 0.106(3) -0.134(2) 0.051(6) Uiso 1 1 d . . .
H10B H 0.4775(16) 1.390(4) 0.136(3) 0.105(10) Uiso 1 1 d . . .
H3B H 0.1447(12) 0.359(3) 0.062(2) 0.057(7) Uiso 1 1 d . . .
H10A H 0.491(3) 1.268(6) 0.006(5) 0.17(2) Uiso 1 1 d . . .
H9B H 0.3777(14) 1.201(4) 0.177(3) 0.077(10) Uiso 1 1 d . . .
H1 H 0.0927(13) -0.111(3) -0.188(3) 0.063(8) Uiso 1 1 d . . .
H2 H 0.0357(12) -0.373(3) -0.242(3) 0.061(8) Uiso 1 1 d . . .
H3 H 0.0067(11) -0.490(3) -0.129(2) 0.050(7) Uiso 1 1 d . . .
H10C H 0.4153(17) 1.384(4) -0.008(3) 0.105(12) Uiso 1 1 d . . .
