#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/00/2200079.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_2200079
loop_
_publ_author_name
'Lynch, Daniel E.'
'McClenaghan, Ian'
_publ_section_title
;
2-Amino-4-chloro-6-(4-carbamoylpiperidin-1-yl)pyrimidine hemihydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o50
_journal_page_last               o51
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C10 H15 Cl N5 O, 0.5H2 O'
_chemical_formula_moiety         'C10 H15 Cl N5 O, 0.5H2 O'
_chemical_formula_sum            'C10 H15 Cl N5 O1.5'
_chemical_formula_weight         264.72
_chemical_melting_point          480.0(10)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.559(3)
_cell_length_b                   9.3139(19)
_cell_length_c                   16.493(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2337.2(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.505
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '479-481 K' was changed to
'480.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200079
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 .00203(8) .37886(15) .59398(7) .0250(3) Uani d . 1 . . N
C2 -.04182(10) .27801(18) .54389(9) .0249(4) Uani d . 1 . . C
N21 -.12341(9) .24368(18) .55424(9) .0296(3) Uani d . 1 . . N
H21 -.1456(13) .301(3) .5787(13) .046(6) Uiso d . 1 . . H
H22 -.1510(13) .186(2) .5205(12) .035(5) Uiso d . 1 . . H
N3 -.01179(8) .20299(15) .48564(8) .0261(3) Uani d . 1 . . N
C4 .06786(10) .24364(18) .47735(9) .0257(4) Uani d . 1 . . C
Cl4 .10767(3) .14798(5) .40232(3) .03639(17) Uani d . 1 . . Cl
C5 .11831(10) .34908(17) .51986(9) .0262(4) Uani d . 1 . . C
H5 .1743 .3740 .5096 .033 Uiso calc R 1 . . H
C6 .08140(10) .41912(17) .58057(9) .0238(3) Uani d . 1 . . C
N61 .12211(8) .52898(15) .62697(8) .0268(3) Uani d . 1 . . N
C62 .21122(10) .57591(18) .62698(9) .0277(4) Uani d . 1 . . C
H621 .2128 .6820 .6243 .035 Uiso calc R 1 . . H
H622 .2297 .5374 .5774 .035 Uiso calc R 1 . . H
C63 .27461(10) .52464(18) .70472(9) .0252(3) Uani d . 1 . . C
H631 .3334 .5665 .7061 .032 Uiso calc R 1 . . H
H632 .2801 .4189 .7027 .032 Uiso calc R 1 . . H
C64 .24399(10) .56704(18) .78406(9) .0239(3) Uani d . 1 . . C
H641 .2505(11) .671(2) .7900(11) .030(5) Uiso d . 1 . . H
C65 .14788(10) .52713(19) .77775(9) .0273(4) Uani d . 1 . . C
H651 .1274 .5666 .8261 .034 Uiso calc R 1 . . H
H652 .1422 .4213 .7789 .034 Uiso calc R 1 . . H
C66 .09035(10) .5856(2) .69799(9) .0295(4) Uani d . 1 . . C
H661 .0285 .5563 .6944 .037 Uiso calc R 1 . . H
H662 .0929 .6918 .6980 .037 Uiso calc R 1 . . H
C67 .30207(10) .50032(17) .86049(9) .0256(4) Uani d . 1 . . C
O67 .26969(7) .44034(13) .91439(7) .0330(3) Uani d . 1 . . O
N67 .38837(9) .50667(17) .86607(9) .0309(4) Uani d . 1 . . N
H671 .4097(11) .548(2) .8278(11) .034(5) Uiso d . 1 . . H
H672 .4210(12) .462(2) .9058(11) .036(5) Uiso d . 1 . . H
O1W .0000 .8089(3) .2500 .0459(5) Uani d S 1 . . O
H1W .0084(16) .752(3) .2890(15) .077(9) Uiso d . 1 . . H
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 .0209(7) .0322(8) .0218(6) .0004(6) .0046(5) .0001(6)
C2 .0222(8) .0292(9) .0228(7) .0020(7) .0039(6) .0048(6)
N21 .0231(8) .0367(9) .0305(8) -.0039(7) .0092(6) -.0070(7)
N3 .0240(7) .0296(8) .0252(7) .0008(6) .0062(5) -.0015(6)
C4 .0253(8) .0286(9) .0243(7) .0047(7) .0075(6) .0022(6)
Cl4 .0337(3) .0403(3) .0387(3) .00087(18) .01579(19) -.01113(18)
C5 .0230(8) .0307(9) .0263(8) .0008(7) .0081(6) .0025(6)
C6 .0221(8) .0273(9) .0209(7) .0021(6) .0021(6) .0035(6)
N61 .0222(7) .0322(8) .0264(6) -.0020(6) .0063(5) -.0028(6)
C62 .0259(8) .0297(9) .0281(8) -.0042(7) .0073(6) .0010(7)
C63 .0214(8) .0272(9) .0276(8) -.0022(7) .0064(6) -.0002(7)
C64 .0225(8) .0214(9) .0275(8) .0004(6) .0046(6) -.0012(6)
C65 .0237(8) .0331(9) .0264(8) .0016(7) .0081(6) -.0042(7)
C66 .0233(8) .0359(10) .0286(8) .0024(7) .0040(6) -.0068(7)
C67 .0255(8) .0242(9) .0274(8) .0012(6) .0060(6) -.0031(6)
O67 .0288(6) .0401(7) .0314(6) .0026(5) .0092(5) .0083(5)
N67 .0231(8) .0391(9) .0295(7) .0012(6) .0031(6) .0073(6)
O1W .0504(13) .0568(14) .0289(10) .000 .0046(8) .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 . 1.340(2) ?
N1 C6 . 1.3523(19) ?
C2 N3 . 1.348(2) ?
C2 N21 . 1.354(2) ?
N21 H21 . .79(2) ?
N21 H22 . .83(2) ?
N3 C4 . 1.3299(19) ?
C4 C5 . 1.357(2) ?
C4 Cl4 . 1.7407(16) ?
C5 C6 . 1.414(2) ?
C5 H5 . .95 ?
C6 N61 . 1.353(2) ?
N61 C62 . 1.4536(19) ?
N61 C66 . 1.4617(19) ?
C62 C63 . 1.522(2) ?
C62 H621 . .99 ?
C62 H622 . .99 ?
C63 C64 . 1.535(2) ?
C63 H631 . .99 ?
C63 H632 . .99 ?
C64 C67 . 1.521(2) ?
C64 C65 . 1.523(2) ?
C64 H641 . .979(19) ?
C65 C66 . 1.528(2) ?
C65 H651 . .99 ?
C65 H652 . .99 ?
C66 H661 . .99 ?
C66 H662 . .99 ?
C67 O67 . 1.2425(18) ?
C67 N67 . 1.328(2) ?
N67 H671 . .862(18) ?
N67 H672 . .85(2) ?
O1W H1W . .82(2) ?