#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100186.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_2100186
loop_
_publ_author_name
'PLATTEAU Cyri'
_publ_section_title
;
Structure determination of the forms I and II of phenobarbital from powder
  X-ray diffraction.
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              80
_journal_page_last               88
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C12 H12 N2 O3'
_chemical_formula_structural     '(C3 H2 N2 O3) (C6 H5) (C2 H5)'
_chemical_formula_sum            'C144 H144 N24 O36'
_chemical_formula_weight         2786.83
_chemical_name_common            phenobarbital
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.9687(9)
_cell_angle_beta                 94.4757(9)
_cell_angle_gamma                88.1533(12)
_cell_formula_units_Z            6
_cell_length_a                   10.7313(3)
_cell_length_b                   23.5112(7)
_cell_length_c                   6.78309(18)
_cell_measurement_temperature    293
_cell_volume                     1705.13(8)
_diffrn_ambient_temperature      293
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2100186
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_type_symbol
Na1 0.1505(12) 0.4872(4) 0.673(3) 0.007(2) Uiso 1.00000 N
Ca2 0.2453(13) 0.4559(4) 0.768(3) 0.007(2) Uiso 1.00000 C
Na3 0.3407(14) 0.4890(4) 0.844(3) 0.007(2) Uiso 1.00000 N
Ca4 0.3567(12) 0.5456(4) 0.822(4) 0.007(2) Uiso 1.00000 C
Ca5 0.2544(8) 0.5839(4) 0.7249(12) 0.007(2) Uiso 1.00000 C
Ca6 0.1569(13) 0.5437(4) 0.634(3) 0.007(2) Uiso 1.00000 C
Oa2 0.2463(15) 0.4045(4) 0.786(2) 0.007(2) Uiso 1.00000 O
Oa4 0.4541(11) 0.5642(7) 0.895(2) 0.007(2) Uiso 1.00000 O
Oa6 0.0663(11) 0.5673(7) 0.542(2) 0.007(2) Uiso 1.00000 O
Ha1 0.0678(12) 0.4676(4) 0.631(3) 0.007(2) Uiso 1.00000 H
Ha3 0.4097(14) 0.4674(4) 0.929(3) 0.007(2) Uiso 1.00000 H
Ca9 0.2161(17) 0.6255(7) 0.888(3) 0.007(2) Uiso 1.00000 C
Ca10 0.2773(14) 0.6749(6) 0.949(3) 0.007(2) Uiso 1.00000 C
Ca11 0.2216(12) 0.7084(8) 1.090(3) 0.007(2) Uiso 1.00000 C
Ca12 0.1030(12) 0.6992(6) 1.151(3) 0.007(2) Uiso 1.00000 C
Ca13 0.0582(17) 0.6451(5) 1.109(3) 0.007(2) Uiso 1.00000 C
Ca14 0.1099(15) 0.6087(7) 0.973(3) 0.007(2) Uiso 1.00000 C
Ha10 0.3584(14) 0.6867(6) 0.898(3) 0.007(2) Uiso 1.00000 H
Ha11 0.2683(12) 0.7411(8) 1.156(3) 0.007(2) Uiso 1.00000 H
Ha12 0.0498(12) 0.7294(6) 1.215(3) 0.007(2) Uiso 1.00000 H
Ha13 -0.0101(17) 0.6295(5) 1.185(3) 0.007(2) Uiso 1.00000 H
Ha14 0.0707(15) 0.5717(7) 0.928(3) 0.007(2) Uiso 1.00000 H
Ca7 0.3200(18) 0.6127(5) 0.5581(19) 0.007(2) Uiso 1.00000 C
Ca8 0.3648(17) 0.5715(8) 0.404(2) 0.007(2) Uiso 1.00000 C
Ha7a 0.3921(18) 0.6350(5) 0.6208(19) 0.007(2) Uiso 1.00000 H
Ha7b 0.2576(18) 0.6406(5) 0.4908(19) 0.007(2) Uiso 1.00000 H
Ha8a 0.3219(17) 0.5341(8) 0.412(2) 0.007(2) Uiso 1.00000 H
Ha8b 0.4582(17) 0.5663(8) 0.433(2) 0.007(2) Uiso 1.00000 H
Ha8c 0.3447(17) 0.5893(8) 0.270(2) 0.007(2) Uiso 1.00000 H
Nb1 0.3322(10) 0.0097(6) 0.387(3) 0.020(3) Uiso 1.00000 N
Cb2 0.2113(11) 0.0309(7) 0.372(3) 0.020(3) Uiso 1.00000 C
Nb3 0.1369(14) 0.0125(6) 0.209(2) 0.020(3) Uiso 1.00000 N
Cb4 0.1682(15) -0.0369(6) 0.112(3) 0.020(3) Uiso 1.00000 C
Cb5 0.2764(8) -0.0754(4) 0.1982(12) 0.020(3) Uiso 1.00000 C
Cb6 0.3770(9) -0.0398(7) 0.309(4) 0.020(3) Uiso 1.00000 C
Ob2 0.1765(14) 0.0766(5) 0.440(2) 0.020(3) Uiso 1.00000 O
Ob4 0.0942(13) -0.0589(8) -0.010(2) 0.020(3) Uiso 1.00000 O
Ob6 0.4860(9) -0.0579(8) 0.331(3) 0.020(3) Uiso 1.00000 O
Hb1 0.3965(10) 0.0339(6) 0.469(3) 0.020(3) Uiso 1.00000 H
Hb3 0.0577(14) 0.0357(6) 0.160(2) 0.020(3) Uiso 1.00000 H
Cb9 0.2248(12) -0.1184(7) 0.339(3) 0.020(3) Uiso 1.00000 C
Cb10 0.1113(12) -0.1196(7) 0.426(3) 0.020(3) Uiso 1.00000 C
Cb11 0.0808(11) -0.1635(7) 0.548(3) 0.020(3) Uiso 1.00000 C
Cb12 0.1779(10) -0.2002(8) 0.620(3) 0.020(3) Uiso 1.00000 C
Cb13 0.2923(12) -0.1994(9) 0.536(3) 0.020(3) Uiso 1.00000 C
Cb14 0.3131(14) -0.1620(7) 0.387(3) 0.020(3) Uiso 1.00000 C
Hb10 0.0477(12) -0.0877(7) 0.398(3) 0.020(3) Uiso 1.00000 H
Hb11 -0.0067(11) -0.1686(7) 0.589(3) 0.020(3) Uiso 1.00000 H
Hb12 0.1678(10) -0.2273(8) 0.731(3) 0.020(3) Uiso 1.00000 H
Hb13 0.3616(12) -0.2272(9) 0.583(3) 0.020(3) Uiso 1.00000 H
Hb14 0.3918(14) -0.1646(7) 0.314(3) 0.020(3) Uiso 1.00000 H
Cb7 0.3337(19) -0.1064(5) 0.0228(18) 0.020(3) Uiso 1.00000 C
Cb8 0.380(2) -0.0698(8) -0.140(2) 0.020(3) Uiso 1.00000 C
Hb7a 0.2672(19) -0.1313(5) -0.0427(18) 0.020(3) Uiso 1.00000 H
Hb7b 0.4043(19) -0.1319(5) 0.0803(18) 0.020(3) Uiso 1.00000 H
Hb8a 0.308(2) -0.0577(8) -0.236(2) 0.020(3) Uiso 1.00000 H
Hb8b 0.442(2) -0.0951(8) -0.209(2) 0.020(3) Uiso 1.00000 H
Hb8c 0.422(2) -0.0357(8) -0.076(2) 0.020(3) Uiso 1.00000 H
Nc1 0.1507(14) 0.3514(4) 0.372(3) 0.049(3) Uiso 1.00000 N
Cc2 0.2420(15) 0.3817(6) 0.289(5) 0.049(3) Uiso 1.00000 C
Nc3 0.3500(14) 0.3539(5) 0.238(3) 0.049(3) Uiso 1.00000 N
Cc4 0.3843(12) 0.2979(5) 0.275(4) 0.049(3) Uiso 1.00000 C
Cc5 0.2830(8) 0.2635(4) 0.3613(12) 0.049(3) Uiso 1.00000 C
Cc6 0.1599(16) 0.2940(5) 0.413(4) 0.049(3) Uiso 1.00000 C
Oc2 0.2118(16) 0.4300(5) 0.239(3) 0.049(3) Uiso 1.00000 O
Oc4 0.4841(12) 0.2738(8) 0.248(3) 0.049(3) Uiso 1.00000 O
Oc6 0.0820(14) 0.2719(8) 0.506(2) 0.049(3) Uiso 1.00000 O
Hc1 0.0684(14) 0.3728(4) 0.399(3) 0.049(3) Uiso 1.00000 H
Hc3 0.4104(14) 0.3768(5) 0.163(3) 0.049(3) Uiso 1.00000 H
Cc9 0.2487(13) 0.2152(8) 0.211(3) 0.049(3) Uiso 1.00000 C
Cc10 0.3283(16) 0.1715(8) 0.151(3) 0.049(3) Uiso 1.00000 C
Cc11 0.2952(12) 0.1362(9) -0.009(3) 0.049(3) Uiso 1.00000 C
Cc12 0.1763(11) 0.1380(9) -0.113(3) 0.049(3) Uiso 1.00000 C
Cc13 0.0992(14) 0.1810(9) -0.040(3) 0.049(3) Uiso 1.00000 C
Cc14 0.1331(14) 0.2217(9) 0.105(3) 0.049(3) Uiso 1.00000 C
Hc10 0.4173(16) 0.1692(8) 0.211(3) 0.049(3) Uiso 1.00000 H
Hc11 0.3549(12) 0.1039(9) -0.040(3) 0.049(3) Uiso 1.00000 H
Hc12 0.1529(11) 0.1149(9) -0.236(3) 0.049(3) Uiso 1.00000 H
Hc13 0.0064(14) 0.1782(9) -0.075(3) 0.049(3) Uiso 1.00000 H
Hc14 0.0830(14) 0.2587(9) 0.113(3) 0.049(3) Uiso 1.00000 H
Cc7 0.329(2) 0.2325(5) 0.5555(17) 0.049(3) Uiso 1.00000 C
Cc8 0.386(2) 0.2699(9) 0.724(3) 0.049(3) Uiso 1.00000 C
Hc7a 0.392(2) 0.2020(5) 0.5234(17) 0.049(3) Uiso 1.00000 H
Hc7b 0.254(2) 0.2132(5) 0.6027(17) 0.049(3) Uiso 1.00000 H
Hc8a 0.466(2) 0.2501(9) 0.779(3) 0.049(3) Uiso 1.00000 H
Hc8b 0.324(2) 0.2738(9) 0.827(3) 0.049(3) Uiso 1.00000 H
Hc8c 0.404(2) 0.3083(9) 0.669(3) 0.049(3) Uiso 1.00000 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 Ca2 . . 1.36(2) yes
Na1 Ca6 . . 1.364(14) yes
Na1 Ha1 . . 1.03 no
Ca2 Na3 . . 1.370(19) yes
Ca2 Oa2 . . 1.217(13) yes
Na3 Ca4 . . 1.357(14) yes
Na3 Ha3 . . 1.03 no
Ca4 Cai5 . . 1.516(16) yes
Ca4 Oa4 . . 1.211(19) yes
Ca5 Ca6 . . 1.519(15) yes
Ca5 Ca7 . . 1.554(18) yes
Ca5 Ca9 . . 1.54(2) yes
Ca6 Oa6 . . 1.234(19) yes
Ca7 Ca8 . . 1.51(2) yes
Ca7 Ha7a . . 1.01 no
Ca7 Ha7b . . 1.01 no
Ca8 Ha8a . . 1.01 no
Ca8 Ha8b . . 1.01 no
Ca8 Ha8c . . 1.01 no
Ca9 Ca10 . . 1.39(2) yes
Ca9 Ca14 . . 1.39(3) yes
Ca10 Ca11 . . 1.39(2) yes
Ca10 Ha10 . . 1.01 no
Ca11 Ca12 . . 1.39(2) yes
Ca11 Ha11 . . 1.01 no
Ca12 Ca13 . . 1.393(19) yes
Ca12 Ha12 . . 1.01 no
Ca13 Ca14 . . 1.39(2) yes
Ca13 Ha13 . . 1.01 no
Ca14 Ha14 . . 1.01 no
Nb1 Cb2 . . 1.372(17) yes
Nb1 Cb6 . . 1.36(2) yes
Nb1 Hb1 . . 1.03 no
Cb2 Nb3 . . 1.38(2) yes
Cbi2 Ob2 . . 1.22(2) yes
Nbi3 Cb4 . . 1.37(2) yes
Nb3 Hb3 . . 1.03 no
Cb4 Cb5 . . 1.533(17) yes
Cb4 Ob4 . . 1.22(2) yes
Cb5 Cb6 . . 1.529(18) yes
Cb5 Cb7 . . 1.542(17) yes
Cb5 Cb9 . . 1.55(2) yes
Cb6 Ob6 . . 1.230(15) yes
Cb7 Cb8 . . 1.54(2) yes
Cb7 Hb7a . . 1.01 no
Cb7 Hb7b . . 1.01 no
Cb8 Hb8a . . 1.01 no
Cb8 Hb8b . . 1.01 no
Cb8 Hb8c . . 1.01 no
Cb9 Cb10 . . 1.39(2) yes
Cb9 Cb4 . . 1.40(2) yes
Cb10 Cb11 . . 1.40(3) yes
Cb10 Hb10 . . 1.01 no
Cb11 Cb12 . . 1.39(2) yes
Cb11 Hb11 . . 1.01 no
Cb12 Cb13 . . 1.39(2) yes
Cb12 Hb12 . . 1.01 no
Cb13 Cb14 . . 1.39(3) yes
Cb13 Hb13 . . 1.01 no
Cb14 Hb14 . . 1.01 no
Nc1 Cc2 . . 1.39(3) yes
Nc1 Cc6 . . 1.381(17) yes
Nc1 Hc1 . . 1.03 no
Cc2 Nc3 . . 1.38(2) yes
Cc2 Oc2 . . 1.217(19) yes
Nc3 Cc4 . . 1.375(17) yes
Nc3 Hc3 . . 1.03 no
Cc4 Cc5 . . 1.53(2) yes
Cc4 Oc4 . . 1.22(2) yes
Cc5 Cc6 . . 1.54(2) yes
Cc5 Cc7 . . 1.554(15) yes
Cc5 Cc9 . . 1.55(2) yes
Cc6 Oc6 . . 1.22(3) yes
Cc7 Cc8 . . 1.53(2) yes
Cc7 Hc7a . . 1.01 no
Cc7 Hc7b . . 1.01 no
Cc8 Hc8a . . 1.01 no
Cc8 Hc8b . . 1.01 no
Cc8 Hc8c . . 1.01 no
Cc9 Cc10 . . 1.39(3) yes
Cc9 Cc14 . . 1.39(2) yes
Cc10 Cc11 . . 1.38(3) yes
Cc10 Hc10 . . 1.01 no
Cc11 Cc12 . . 1.41(2) yes
Cc11 Hc11 . . 1.01 no
Cc12 Cc13 . . 1.40(3) yes
Cc12 Hc12 . . 1.01 no
Cc13 Cc14 . . 1.40(3) yes
Cc13 Hc13 . . 1.01 no
Cc14 Hc14 . . 1.01 no