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Description
data_Urea_crystal
_audit_creation_date 2017-07-02
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'P-421M'
_symmetry_Int_Tables_number 113
symmetry_cell_setting tetragonal
loop
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
y,-x,-z
-y,x,-z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z
-y+1/2,-x+1/2,z
y+1/2,x+1/2,z
_loop
_cell_length_a 5.5890
_cell_length_b 5.5890
_cell_length_c 4.6947
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
cell_angle_gamma 90.0000
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
C C 0.00000 0.50000 0.32830 0.00000 Uiso 1.00
O O 0.00000 0.50000 0.59630 0.00000 Uiso 1.00
N N 0.14470 0.64470 0.17840 0.00000 Uiso 1.00
H1 H 0.25520 0.75520 0.28450 0.00000 Uiso 1.00
H2 H 0.14280 0.64280 -0.03390 0.00000 Uiso 1.00
loop
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C O 1.258 . D
C N 1.343 . S
C N 1.343 2_565 S
N H1 1.005 . S
N H2 0.997 . S