#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2015130.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_2015130
loop_
_publ_author_name
'Aaker\"oy, Christer B'
'Desper, John'
'Levin, Brock'
_publ_section_title
;
Two new polymorphs of 4-<i>N</i>,<i>N</i>-dimethylaminobenzoic acid
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o702
_journal_page_last               o704
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H11 N O2'
_chemical_formula_moiety         'C9 H11 N O2'
_chemical_formula_sum            'C9 H11 N O2'
_chemical_formula_weight         165.19
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.505(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3202(10)
_cell_length_b                   7.4068(8)
_cell_length_c                   11.2845(11)
_cell_measurement_temperature    173(2)
_cell_volume                     831.19(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.320
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2015130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C11 0.2966(3) 0.5022(4) 0.0268(3) 0.0253(7) Uani d . 1 . . C
C12 0.3923(3) 0.4249(4) -0.0231(3) 0.0261(7) Uani d . 1 . . C
H12 0.3643 0.3676 -0.1011 0.031 Uiso calc R 1 . . H
C13 0.5262(3) 0.4293(4) 0.0372(3) 0.0279(7) Uani d . 1 . . C
H13 0.5896 0.3752 0.0006 0.034 Uiso calc R 1 . . H
C14 0.5707(3) 0.5122(4) 0.1520(3) 0.0239(6) Uani d . 1 . . C
N14 0.7052(2) 0.5170(4) 0.2123(2) 0.0312(6) Uani d . 1 . . N
C18 0.8051(3) 0.4624(5) 0.1514(3) 0.0428(10) Uani d . 1 . . C
H18A 0.8939 0.4614 0.2109 0.064 Uiso calc R 1 . . H
H18B 0.8056 0.5477 0.0851 0.064 Uiso calc R 1 . . H
H18C 0.7839 0.3412 0.1169 0.064 Uiso calc R 1 . . H
C19 0.7511(3) 0.6152(5) 0.3256(3) 0.0392(9) Uani d . 1 . . C
H19A 0.8431 0.5783 0.3674 0.059 Uiso calc R 1 . . H
H19B 0.6920 0.5895 0.3786 0.059 Uiso calc R 1 . . H
H19C 0.7494 0.7449 0.3082 0.059 Uiso calc R 1 . . H
C15 0.4749(3) 0.5900(4) 0.2034(3) 0.0284(7) Uani d . 1 . . C
H15 0.5024 0.6474 0.2814 0.034 Uiso calc R 1 . . H
C16 0.3407(3) 0.5836(4) 0.1410(3) 0.0268(7) Uani d . 1 . . C
H16 0.2766 0.6363 0.1772 0.032 Uiso calc R 1 . . H
C17 0.1552(3) 0.4974(5) -0.0418(3) 0.0296(7) Uani d . 1 . . C
O17 0.0727(2) 0.5754(4) 0.0117(2) 0.0415(7) Uani d . 1 . . O
H17 -0.009(4) 0.572(6) -0.036(3) 0.050 Uiso d . 1 . . H
O18 0.1170(2) 0.4278(4) -0.1451(2) 0.0387(6) Uani d . 1 . . O
C21 0.6483(3) 0.5130(5) 0.6993(3) 0.0256(7) Uani d . 1 . . C
C22 0.5555(3) 0.6052(4) 0.7452(3) 0.0285(7) Uani d . 1 . . C
H22 0.5850 0.6677 0.8212 0.034 Uiso calc R 1 . . H
C23 0.4214(3) 0.6080(4) 0.6829(3) 0.0278(7) Uani d . 1 . . C
H23 0.3601 0.6732 0.7163 0.033 Uiso calc R 1 . . H
C24 0.3731(3) 0.5164(4) 0.5708(3) 0.0271(7) Uani d . 1 . . C
N24 0.2399(2) 0.5198(4) 0.5099(2) 0.0352(7) Uani d . 1 . . N
C28 0.1441(4) 0.6098(6) 0.5613(4) 0.0482(10) Uani d . 1 . . C
H28A 0.0532 0.5897 0.5083 0.072 Uiso calc R 1 . . H
H28B 0.1633 0.7396 0.5671 0.072 Uiso calc R 1 . . H
H28C 0.1506 0.5615 0.6435 0.072 Uiso calc R 1 . . H
C29 0.1884(4) 0.4253(6) 0.3957(3) 0.0463(10) Uani d . 1 . . C
H29A 0.0954 0.4629 0.3582 0.069 Uiso calc R 1 . . H
H29B 0.1910 0.2950 0.4112 0.069 Uiso calc R 1 . . H
H29C 0.2438 0.4536 0.3398 0.069 Uiso calc R 1 . . H
C25 0.4678(3) 0.4233(5) 0.5255(3) 0.0275(7) Uani d . 1 . . C
H25 0.4387 0.3599 0.4499 0.033 Uiso calc R 1 . . H
C26 0.6013(3) 0.4215(4) 0.5876(3) 0.0269(7) Uani d . 1 . . C
H26 0.6630 0.3571 0.5543 0.032 Uiso calc R 1 . . H
C27 0.7889(3) 0.5108(5) 0.7685(3) 0.0274(7) Uani d . 1 . . C
O27 0.8695(2) 0.4166(4) 0.7200(2) 0.0395(6) Uani d . 1 . . O
H27 0.950(4) 0.419(6) 0.759(3) 0.047 Uiso d . 1 . . H
O28 0.8294(2) 0.5906(4) 0.8664(2) 0.0402(6) Uani d . 1 . . O
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
C11 0.0280(15) 0.0232(14) 0.0247(16) -0.0003(15) 0.0071(12) 0.0009(16)
C12 0.0313(17) 0.0245(15) 0.0205(16) -0.0019(14) 0.0036(13) -0.0009(15)
C13 0.0327(17) 0.0235(15) 0.0289(18) 0.0065(14) 0.0106(14) 0.0027(16)
C14 0.0257(15) 0.0205(13) 0.0256(16) -0.0005(15) 0.0073(13) 0.0025(15)
N14 0.0292(14) 0.0321(14) 0.0298(15) 0.0026(14) 0.0038(11) -0.0018(15)
C18 0.0353(19) 0.052(2) 0.039(2) 0.0039(16) 0.0078(16) -0.0084(18)
C19 0.0310(18) 0.048(2) 0.034(2) 0.0049(16) 0.0000(15) -0.0029(18)
C15 0.0361(18) 0.0279(16) 0.0216(17) -0.0005(15) 0.0086(14) -0.0037(16)
C16 0.0280(16) 0.0284(15) 0.0265(17) -0.0003(14) 0.0115(13) -0.0021(16)
C17 0.0314(16) 0.0304(16) 0.0290(18) -0.0023(15) 0.0112(14) -0.0024(16)
O17 0.0271(12) 0.0585(16) 0.0386(15) 0.0032(12) 0.0084(11) -0.0106(13)
O18 0.0315(13) 0.0491(14) 0.0344(14) 0.0015(11) 0.0069(11) -0.0107(12)
C21 0.0274(15) 0.0252(15) 0.0246(16) -0.0009(16) 0.0079(13) 0.0044(17)
C22 0.0363(19) 0.0264(17) 0.0244(18) 0.0007(15) 0.0108(15) -0.0018(15)
C23 0.0301(17) 0.0278(17) 0.0269(18) 0.0009(14) 0.0099(14) -0.0008(16)
C24 0.0304(17) 0.0241(15) 0.0255(17) -0.0032(17) 0.0052(14) 0.0038(17)
N24 0.0293(14) 0.0442(17) 0.0297(16) 0.0025(15) 0.0035(12) -0.0045(16)
C28 0.0319(18) 0.059(3) 0.049(2) 0.0035(18) 0.0036(17) -0.007(2)
C29 0.0352(19) 0.061(2) 0.040(2) -0.006(2) 0.0053(17) -0.015(2)
C25 0.0315(17) 0.0287(16) 0.0217(17) -0.0038(15) 0.0060(13) -0.0002(16)
C26 0.0296(17) 0.0287(16) 0.0231(17) 0.0006(15) 0.0083(14) -0.0018(17)
C27 0.0312(16) 0.0237(14) 0.0275(18) -0.0003(15) 0.0084(14) -0.0008(16)
O27 0.0279(12) 0.0499(14) 0.0388(15) 0.0055(12) 0.0057(11) -0.0122(13)
O28 0.0308(13) 0.0504(15) 0.0355(15) 0.0069(12) 0.0022(11) -0.0102(13)
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
C11 C16 . 1.384(4) ?
C11 C12 . 1.385(4) ?
C11 C17 . 1.459(4) ?
C12 C13 . 1.368(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.395(4) ?
C13 H13 . 0.9500 ?
C14 N14 . 1.373(4) ?
C14 C15 . 1.397(4) ?
N14 C19 . 1.438(4) ?
N14 C18 . 1.442(4) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C15 C16 . 1.377(4) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 O18 . 1.238(4) ?
C17 O17 . 1.303(4) ?
O17 H17 . 0.87(4) ?
C21 C22 . 1.385(4) ?
C21 C26 . 1.399(4) ?
C21 C27 . 1.453(4) ?
C22 C23 . 1.375(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.404(4) ?
C23 H23 . 0.9500 ?
C24 N24 . 1.363(4) ?
C24 C25 . 1.400(4) ?
N24 C28 . 1.437(4) ?
N24 C29 . 1.437(4) ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C25 C26 . 1.368(4) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 O28 . 1.224(4) ?
C27 O27 . 1.312(4) ?
O27 H27 . 0.83(4) ?