#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/53/2105329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105329
loop_
_publ_author_name
'Näther, Christian'
'Döring, Cindy'
'Jess, Inke'
'Jones, Peter G.'
'Taouss, Christina'
_publ_section_title
;
 Thermodynamic and structural relationships between the two polymorphs of
 1,3-dimethylurea
;
_journal_coeditor_code           PS5022
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              70
_journal_page_last               76
_journal_paper_doi               10.1107/S0108768112049324
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'C3 H8 N2 O'
_chemical_formula_weight         88.11
_chemical_name_systematic
;
 1,3-dimethylurea
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8522(6)
_cell_length_b                   4.9102(3)
_cell_length_c                   4.5766(3)
_cell_measurement_reflns_used    6268
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6502
_cell_measurement_theta_min      3.7475
_cell_volume                     243.87(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0065
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            11695
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             96
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0288
_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)+(0.0386P)²+0.0474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                367
_reflns_number_total             371
_reflns_threshold_expression     >2sigma(I)
_iucr_refine_instructions_details
;
TITL Bonn in P2(1)2(1)2
REM P2(1)2(1)2 (#18 in standard setting)
CELL 0.71073  10.8522   4.9102   4.5766  90.0000  90.0000  90.0000
ZERR    2.00   0.0006   0.0003   0.0003   0.0000   0.0000   0.0000
LATT -1
SYMM -x,-y, z
SYMM -x+1/2, y+1/2,-z
SYMM  x+1/2,-y+1/2,-z
SFAC C H N O
UNIT 6.00 16.00 4.00 2.00
EQIV $1 x, y, z+1
HTAB N1 O1_$1
ACTA
CONF
SHEL 999 0.76
TEMP -173
SIZE 0.2 0.5 0.6
MERG 3
L.S. 4
FMAP 2
PLAN 10
WGHT    0.038600    0.047400
FVAR      29.63122
N1    3    0.425117    0.664294    0.873522    11.00000    0.02551    0.02947 =
         0.01858    0.00036    0.00039    0.00541
H01   2    0.431973    0.659012    1.067315    11.00000    0.03191
O1    4    0.500000    0.500000    0.445592    10.50000    0.03599    0.03692 =
         0.01647    0.00000    0.00000    0.00627
C1    1    0.500000    0.500000    0.716793    10.50000    0.01996    0.02359 =
         0.01830    0.00000    0.00000   -0.00209
C2    1    0.343783    0.857333    0.732371    11.00000    0.02373    0.02871 =
         0.03084    0.00023   -0.00361    0.00438
AFIX 137
H2A   2    0.390371    0.963429    0.588526    11.00000   -1.50000
H2B   2    0.308803    0.980247    0.879280    11.00000   -1.50000
H2C   2    0.277103    0.759030    0.633735    11.00000   -1.50000
HKLF 4
;
_cod_data_source_file            ps5022.cif
_cod_data_source_block           bonn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2105329
_cod_database_fobs_code          2105329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
N N1 0.42512(9) 0.6643(3) 0.8735(3) 0.0245(3) Uani d . 1 1
H H01 0.4320(14) 0.659(4) 1.067(4) 0.032(4) Uiso d . 1 1
O O1 0.5000 0.5000 0.4456(3) 0.0298(4) Uani d S 1 2
C C1 0.5000 0.5000 0.7168(4) 0.0206(4) Uani d S 1 2
C C2 0.34378(11) 0.8573(3) 0.7324(3) 0.0278(3) Uani d . 1 1
H H2A 0.3904 0.9634 0.5885 0.042 Uiso calc R 1 1
H H2B 0.3088 0.9802 0.8793 0.042 Uiso calc R 1 1
H H2C 0.2771 0.7590 0.6337 0.042 Uiso calc R 1 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0255(5) 0.0295(5) 0.0186(5) 0.0054(5) 0.0004(4) 0.0004(5)
O1 0.0360(7) 0.0369(8) 0.0165(6) 0.0063(7) 0.000 0.000
C1 0.0200(7) 0.0236(8) 0.0183(7) -0.0021(7) 0.000 0.000
C2 0.0237(5) 0.0287(6) 0.0308(7) 0.0044(5) -0.0036(6) 0.0002(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1 N1 C2 . . 121.39(12)
O1 C1 N1 . 2_665 122.06(8)
O1 C1 N1 . . 122.06(8)
N1 C1 N1 2_665 . 115.87(15)
C1 N1 H01 . . 117.5(11)
C2 N1 H01 . . 121.0(12)
N1 C2 H2A . . 109.5
N1 C2 H2B . . 109.5
H2A C2 H2B . . 109.5
N1 C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
N1 C1 . 1.3512(14)
N1 C2 . 1.4474(17)
O1 C1 . 1.241(2)
C1 N1 2_665 1.3512(14)
N1 H01 . 0.890(19)
C2 H2A . 0.9800
C2 H2B . 0.9800
C2 H2C . 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H01 O1 1_556 0.890(19) 2.038(19) 2.8576(17) 152.6(16)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
C2 N1 C1 O1 . -2.36(13)
C2 N1 C1 N1 2_665 177.64(13)
