#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100989.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_1100989
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         'C3 H8 N2 O'
_chemical_formula_sum            'C3 H8 N2 O'
_chemical_formula_weight         88.11
_chemical_melting_point          356.7
_chemical_name_common            n-ethylurea
_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                 107.483(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.315(7)
_cell_length_b                   7.046(6)
_cell_length_c                   9.099(8)
_cell_measurement_reflns_used    712
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.283
_cell_measurement_theta_min      2.561
_cell_volume                     508.4(8)
_diffrn_ambient_temperature      297(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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2691
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.1187
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0856
_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)+(0.1377P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                490
_reflns_number_total             1043
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100989
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 0.1304(6) 0.4741(6) 0.8484(5) 0.0914(13) Uani 1 1 d . . .
C2 C 0.2156(6) 0.6526(6) 0.9051(6) 0.1167(17) Uani 1 1 d . . .
H2A H 0.3183 0.6270 0.9855 0.175 Uiso 1 1 calc R . .
H2B H 0.1435 0.7304 0.9449 0.175 Uiso 1 1 calc R . .
H2C H 0.2410 0.7179 0.8222 0.175 Uiso 1 1 calc R . .
C1U C 0.3281(4) 0.2084(4) 0.8732(3) 0.0630(10) Uani 1 1 d . . .
H3 H 0.491(4) 0.023(5) 0.853(4) 0.063(10) Uiso 1 1 d . . .
H2 H 0.421(5) 0.124(5) 0.728(6) 0.093(13) Uiso 1 1 d . . .
H1 H 0.245(4) 0.355(4) 0.710(5) 0.068(9) Uiso 1 1 d . . .
H1A H 0.105(6) 0.419(7) 0.928(6) 0.126(16) Uiso 1 1 d . . .
H1B H 0.028(5) 0.532(6) 0.764(6) 0.123(15) Uiso 1 1 d . . .
N1 N 0.2296(4) 0.3434(4) 0.7899(3) 0.0773(10) Uani 1 1 d . . .
N2 N 0.4159(5) 0.1050(4) 0.8040(3) 0.0798(12) Uani 1 1 d . . .
O1 O 0.3348(3) 0.1798(3) 1.0105(2) 0.0789(10) 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
C1 0.122(4) 0.089(3) 0.080(3) 0.004(2) 0.056(3) 0.015(2)
C2 0.142(5) 0.088(3) 0.130(4) -0.008(2) 0.055(3) 0.003(3)
C1U 0.100(3) 0.0627(15) 0.0345(14) -0.0061(13) 0.0335(15) -0.0066(16)
N1 0.113(3) 0.0877(18) 0.0438(15) 0.0075(13) 0.0428(16) 0.0151(16)
N2 0.135(3) 0.0804(18) 0.0362(13) 0.0066(13) 0.0450(17) 0.0207(19)
O1 0.132(2) 0.0858(15) 0.0344(11) 0.0011(9) 0.0479(12) 0.0041(12)
