#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100995.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_1100995
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         'C6 H14 N2 O'
_chemical_formula_sum            'C6 H14 N2 O'
_chemical_formula_weight         130.19
_chemical_melting_point          375.2
_chemical_name_common            n-pentylurea
_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                 110.861(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.026(3)
_cell_length_b                   7.2083(16)
_cell_length_c                   9.277(2)
_cell_measurement_reflns_used    1001
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      23.331
_cell_measurement_theta_min      2.350
_cell_volume                     813.9(3)
_diffrn_ambient_temperature      299(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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4561
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  -0.134149
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0490
_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)+(0.0690P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                802
_reflns_number_total             1701
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100995
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 0.40788(14) 0.2285(2) 0.52627(18) 0.0563(5) Uani 1 1 d . . .
C1 C 0.3165(2) 0.5266(3) 0.4471(2) 0.0668(6) Uani 1 1 d . . .
C2 C 0.2524(2) 0.6650(3) 0.5010(2) 0.0722(6) Uani 1 1 d . . .
C3 C 0.2073(2) 0.8217(3) 0.3892(3) 0.0721(6) Uani 1 1 d . . .
C4 C 0.1415(3) 0.9614(4) 0.4398(3) 0.0964(8) Uani 1 1 d . . .
C5 C 0.0951(4) 1.1129(6) 0.3240(6) 0.1296(12) Uani 1 1 d . . .
H1 H 0.3517(15) 0.387(3) 0.635(2) 0.077(6) Uiso 1 1 d . . .
H2 H 0.4409(14) 0.125(2) 0.722(2) 0.071(6) Uiso 1 1 d . . .
H3 H 0.4845(16) 0.002(3) 0.628(2) 0.083(7) Uiso 1 1 d . . .
H1A H 0.2739(15) 0.478(2) 0.354(2) 0.078(6) Uiso 1 1 d . . .
H2A H 0.1905(18) 0.602(3) 0.510(2) 0.110(9) Uiso 1 1 d . . .
H3A H 0.1599(18) 0.776(3) 0.296(3) 0.095(7) Uiso 1 1 d . . .
H4A H 0.081(2) 0.890(3) 0.458(3) 0.127(10) Uiso 1 1 d . . .
H5A H 0.043(3) 1.075(5) 0.228(4) 0.185(17) Uiso 1 1 d . . .
H1B H 0.3759(17) 0.598(3) 0.426(2) 0.100(7) Uiso 1 1 d . . .
H2B H 0.3014(15) 0.706(3) 0.597(3) 0.096(7) Uiso 1 1 d . . .
H3B H 0.2685(16) 0.883(3) 0.374(2) 0.093(7) Uiso 1 1 d . . .
H4B H 0.1841(19) 1.018(3) 0.532(3) 0.115(9) Uiso 1 1 d . . .
H5B H 0.157(3) 1.178(4) 0.288(4) 0.166(13) Uiso 1 1 d . . .
H5C H 0.063(2) 1.206(4) 0.356(4) 0.144(13) Uiso 1 1 d . . .
N1 N 0.35841(14) 0.3779(2) 0.55606(17) 0.0657(5) Uani 1 1 d . . .
N2 N 0.44692(16) 0.1033(3) 0.63878(16) 0.0734(6) Uani 1 1 d . . .
O1 O 0.41747(10) 0.20669(16) 0.39824(12) 0.0688(5) 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 0.0802(12) 0.0569(11) 0.0382(9) -0.0020(8) 0.0291(8) -0.0032(10)
C1 0.0925(15) 0.0672(13) 0.0468(10) 0.0014(10) 0.0323(10) 0.0054(12)
C2 0.0929(17) 0.0739(15) 0.0571(12) 0.0013(10) 0.0354(12) 0.0063(13)
C3 0.0804(15) 0.0715(15) 0.0645(13) 0.0020(11) 0.0260(12) 0.0021(13)
C4 0.102(2) 0.0850(19) 0.106(2) 0.0014(16) 0.0420(17) 0.0181(17)
C5 0.122(3) 0.094(2) 0.158(3) 0.018(2) 0.033(3) 0.032(2)
N1 0.1028(13) 0.0649(10) 0.0385(8) 0.0020(8) 0.0365(8) 0.0097(9)
N2 0.1178(15) 0.0750(12) 0.0386(9) 0.0071(8) 0.0417(9) 0.0213(11)
O1 0.1109(10) 0.0698(8) 0.0384(6) 0.0006(6) 0.0421(6) 0.0065(8)
