#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100998.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_1100998
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         'C8 H18 N2 O'
_chemical_formula_sum            'C8 H18 N2 O'
_chemical_formula_weight         158.24
_chemical_melting_point          386.1
_chemical_name_common            n-heptylurea
_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                 102.426(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.407(4)
_cell_length_b                   7.5290(18)
_cell_length_c                   9.318(2)
_cell_measurement_reflns_used    1193
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.997
_cell_measurement_theta_min      2.390
_cell_volume                     987.1(4)
_diffrn_ambient_temperature      296(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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5494
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  -0.129001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0786
_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)+(0.1281P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2253
_reflns_number_gt                971
_reflns_number_total             2058
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100998
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 0.1514(2) 0.5138(4) 0.0197(3) 0.0619(8) Uani 1 1 d . . .
C2 C 0.2023(2) 0.6536(4) -0.0490(3) 0.0670(8) Uani 1 1 d . . .
C3 C 0.2401(3) 0.8016(4) 0.0565(3) 0.0670(8) Uani 1 1 d . . .
C4 C 0.2975(3) 0.9400(4) -0.0061(4) 0.0735(9) Uani 1 1 d . . .
C5 C 0.3358(3) 1.0868(4) 0.0990(3) 0.0741(9) Uani 1 1 d . . .
C6 C 0.3929(4) 1.2236(6) 0.0383(5) 0.1052(14) Uani 1 1 d . . .
C7 C 0.4363(3) 1.3630(6) 0.1453(4) 0.1340(18) Uani 1 1 d . . .
H7A H 0.3894 1.4081 0.1949 0.201 Uiso 1 1 calc R . .
H7B H 0.4595 1.4581 0.0940 0.201 Uiso 1 1 calc R . .
H7C H 0.4881 1.3127 0.2159 0.201 Uiso 1 1 calc R . .
C1U C 0.07524(16) 0.2241(3) -0.0419(3) 0.0519(7) Uani 1 1 d . . .
H1 H 0.1275(17) 0.381(4) -0.161(3) 0.059(8) Uiso 1 1 d . . .
H2 H 0.0548(15) 0.123(3) -0.237(3) 0.049(6) Uiso 1 1 d . . .
H1A H 0.1933(19) 0.461(4) 0.108(3) 0.076(8) Uiso 1 1 d . . .
N1 N 0.11581(17) 0.3726(3) -0.0825(2) 0.0618(7) Uani 1 1 d . . .
N2 N 0.04381(19) 0.1073(4) -0.1488(2) 0.0675(7) Uani 1 1 d . . .
O1 O 0.06676(13) 0.2025(2) 0.08576(16) 0.0633(6) Uani 1 1 d . . .
H2A H 0.252(2) 0.594(4) -0.088(3) 0.096(10) Uiso 1 1 d . . .
H4A H 0.357(3) 0.880(6) -0.043(4) 0.143(14) Uiso 1 1 d . . .
H3A H 0.2791(19) 0.750(4) 0.137(3) 0.068(8) Uiso 1 1 d . . .
H5B H 0.289(3) 1.135(5) 0.146(4) 0.112(13) Uiso 1 1 d . . .
H5A H 0.376(2) 1.031(4) 0.188(3) 0.093(10) Uiso 1 1 d . . .
H2B H 0.156(2) 0.691(4) -0.138(4) 0.092(10) Uiso 1 1 d . . .
H4B H 0.262(2) 0.987(4) -0.086(3) 0.091(11) Uiso 1 1 d . . .
H6A H 0.459(3) 1.168(5) 0.027(4) 0.138(16) Uiso 1 1 d . . .
H1B H 0.1065(19) 0.564(4) 0.067(3) 0.080(9) Uiso 1 1 d . . .
H6B H 0.356(3) 1.268(5) -0.036(4) 0.110(15) Uiso 1 1 d . . .
H3B H 0.189(3) 0.853(5) 0.096(4) 0.117(13) Uiso 1 1 d . . .
H3 H 0.018(2) 0.019(4) -0.121(3) 0.075(9) Uiso 1 1 d . . .
