#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014316.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_2014316
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  o129
_journal_page_last  o131
_publ_section_title
;
The C form of n-hexadecanoic acid
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Moreno, Evelyn'
  'Cordobilla, Raquel'
  'Calvet, Teresa'
  'Lahoz, Fernando J.'
  'Balana, Ana I.'
_chemical_formula_moiety  'C16 H32 O2'
_chemical_formula_sum  'C16 H32 O2'
_chemical_formula_iupac  'C16 H32 O2'
_chemical_formula_weight  256.42
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  35.620(11)
_cell_length_b  4.9487(16)
_cell_length_c  9.406(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.447(5)
_cell_angle_gamma  90.00
_cell_volume  1658.0(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.027
_diffrn_ambient_temperature  298(2)
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_disorder_assembly
_atom_site_disorder_group
  O O1 0.49465(7) 0.2631(5) -0.3717(2) 0.0577(7) Uani d . 1 . .
  H H1 0.5159(16) 0.323(14) -0.453(7) 0.19(3) Uiso d . 1 . .
  O O2 0.45853(6) 0.6125(5) -0.4249(2) 0.0552(7) Uani d . 1 . .
  C C1 0.46616(8) 0.4111(6) -0.3504(3) 0.0428(8) Uani d . 1 . .
  C C2 0.44219(9) 0.3338(6) -0.2281(3) 0.0471(8) Uani d . 1 . .
  H H2A 0.4573(4) 0.3431(6) -0.143(2) 0.093(14) Uiso d R 1 . .
  H H2B 0.4347(2) 0.148(5) -0.2405(4) 0.060(10) Uiso d R 1 . .
  C C3 0.40732(9) 0.4999(7) -0.2052(4) 0.0505(9) Uani d . 1 . .
  H H3A 0.3914(4) 0.4857(7) -0.287(2) 0.072(11) Uiso d R 1 . .
  H H3B 0.41416(18) 0.685(5) -0.1940(4) 0.062(10) Uiso d R 1 . .
  C C4 0.38612(9) 0.4074(8) -0.0753(4) 0.0556(9) Uani d . 1 . .
  H H4A 0.38142(16) 0.208(6) -0.0840(4) 0.106(16) Uiso d R 1 . .
  H H4B 0.4025(5) 0.4361(10) 0.011(3) 0.095(14) Uiso d R 1 . .
  C C5 0.34925(9) 0.5460(7) -0.0504(4) 0.0566(9) Uani d . 1 . .
  H H5A 0.3339(4) 0.5213(9) -0.130(2) 0.071(12) Uiso d R 1 . .
  H H5B 0.35342(14) 0.730(5) -0.0401(4) 0.064(11) Uiso d R 1 . .
  C C6 0.32914(10) 0.4419(8) 0.0799(4) 0.0594(10) Uani d . 1 . .
  H H6A 0.32613(12) 0.234(6) 0.0703(4) 0.096(14) Uiso d R 1 . .
  H H6B 0.3460(5) 0.4782(12) 0.168(3) 0.104(15) Uiso d R 1 . .
  C C7 0.29103(9) 0.5629(8) 0.1063(4) 0.0591(10) Uani d . 1 . .
  H H7A 0.2754(5) 0.5328(10) 0.024(2) 0.079(13) Uiso d R 1 . .
  H H7B 0.29374(11) 0.755(6) 0.1182(5) 0.076(12) Uiso d R 1 . .
  C C8 0.27149(10) 0.4491(8) 0.2348(4) 0.0606(10) Uani d . 1 . .
  H H8A 0.26916(11) 0.248(7) 0.2229(5) 0.090(14) Uiso d R 1 . .
  H H8B 0.2877(5) 0.4828(12) 0.321(3) 0.108(16) Uiso d R 1 . .
  C C9 0.23303(10) 0.5634(8) 0.2624(4) 0.0616(10) Uani d . 1 . .
  H H9A 0.2170(5) 0.5321(11) 0.177(3) 0.084(13) Uiso d R 1 . .
  H H9B 0.23533(11) 0.762(6) 0.2756(5) 0.088(13) Uiso d R 1 . .
  C C10 0.21355(10) 0.4461(8) 0.3900(4) 0.0633(10) Uani d . 1 . .
  H H10A 0.2302(5) 0.4786(11) 0.478(3) 0.098(15) Uiso d R 1 . .
  H H10B 0.21120(11) 0.240(6) 0.3762(5) 0.093(14) Uiso d R 1 . .
  C C11 0.17498(10) 0.5601(8) 0.4183(4) 0.0659(11) Uani d . 1 . .
  H H11A 0.17731(12) 0.762(7) 0.4322(6) 0.107(16) Uiso d R 1 . .
  H H11B 0.1587(5) 0.5290(12) 0.331(3) 0.105(16) Uiso d R 1 . .
  C C12 0.15543(10) 0.4424(8) 0.5454(5) 0.0685(11) Uani d . 1 . .
  H H12A 0.1728(5) 0.4767(12) 0.639(3) 0.086(13) Uiso d R 1 . .
  H H12B 0.15302(11) 0.226(6) 0.5309(6) 0.117(17) Uiso d R 1 . .
  C C13 0.11678(11) 0.5566(9) 0.5726(5) 0.0733(12) Uani d . 1 . .
  H H13A 0.11902(12) 0.753(7) 0.5851(6) 0.14(2) Uiso d R 1 . .
  H H13B 0.1011(6) 0.5250(13) 0.488(3) 0.103(17) Uiso d R 1 . .
  C C14 0.09692(11) 0.4418(9) 0.6993(5) 0.0745(12) Uani d . 1 . .
  H H14A 0.1143(5) 0.4824(13) 0.796(3) 0.092(14) Uiso d R 1 . .
  H H14B 0.09483(12) 0.218(6) 0.6865(5) 0.122(17) Uiso d R 1 . .
  C C15 0.05804(13) 0.5541(11) 0.7226(6) 0.0937(16) Uani d . 1 . .
  H H15A 0.05982(14) 0.760(9) 0.7311(6) 0.16(2) Uiso d R 1 . .
  H H15B 0.0418(7) 0.5112(19) 0.635(4) 0.18(3) Uiso d R 1 . .
  C C16 0.03875(14) 0.4452(13) 0.8519(6) 0.112(2) Uani d . 1 . .
  H H16A 0.0379(7) 0.221(6) 0.8466(15) 0.16(3) Uiso d R 1 . .
  H H16B 0.0096(8) 0.525(5) 0.8564(18) 0.089(13) Uiso d R 1 . .
  H H16C 0.0545(6) 0.509(5) 0.949(2) 0.18(3) Uiso d R 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
  O1 0.0654(15) 0.0519(15) 0.0560(15) 0.0123(12) 0.0208(11) 0.0121(11)
  O2 0.0641(15) 0.0521(14) 0.0496(13) 0.0064(11) 0.0137(10) 0.0189(11)
  C1 0.0511(18) 0.0367(16) 0.0406(17) -0.0057(14) 0.0058(13) -0.0008(14)
  C2 0.060(2) 0.0390(18) 0.0420(17) -0.0056(14) 0.0097(15) 0.0072(14)
  C3 0.058(2) 0.0446(19) 0.049(2) -0.0013(15) 0.0119(16) 0.0012(15)
  C4 0.056(2) 0.062(2) 0.049(2) -0.0007(17) 0.0128(16) 0.0057(17)
  C5 0.061(2) 0.056(2) 0.053(2) -0.0036(16) 0.0109(17) 0.0036(17)
  C6 0.059(2) 0.066(3) 0.053(2) -0.0007(17) 0.0154(17) 0.0053(18)
  C7 0.060(2) 0.059(2) 0.058(2) 0.0000(17) 0.0127(18) 0.0042(18)
  C8 0.059(2) 0.063(3) 0.060(2) -0.0015(17) 0.0162(18) 0.0020(18)
  C9 0.060(2) 0.060(3) 0.065(2) 0.0007(17) 0.0155(18) 0.0031(19)
  C10 0.060(2) 0.063(3) 0.067(2) -0.0007(17) 0.0186(19) 0.0013(19)
  C11 0.063(2) 0.062(3) 0.073(3) 0.0011(18) 0.020(2) 0.003(2)
  C12 0.064(2) 0.067(3) 0.074(3) -0.0011(19) 0.022(2) 0.000(2)
  C13 0.065(2) 0.070(3) 0.086(3) 0.0034(19) 0.023(2) 0.000(2)
  C14 0.070(3) 0.075(3) 0.078(3) -0.005(2) 0.025(2) 0.002(2)
  C15 0.075(3) 0.101(4) 0.106(4) 0.009(3) 0.037(3) 0.001(3)
  C16 0.089(4) 0.142(6) 0.105(4) -0.008(3) 0.047(3) -0.002(4)
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
  O1 C1 . 1.269(4) yes
  O1 H1 . 1.12(7) ?
  O2 C1 . 1.247(4) yes
  C1 C2 . 1.488(4) yes
  C2 C3 . 1.506(4) yes
  C2 H2A . 0.9646 ?
  C2 H2B . 0.9646 ?
  C3 C4 . 1.512(4) ?
  C3 H3A . 0.9544 ?
  C3 H3B . 0.9543 ?
  C4 C5 . 1.501(5) ?
  C4 H4A . 1.0037 ?
  C4 H4B . 1.0037 ?
  C5 C6 . 1.515(5) ?
  C5 H5A . 0.9296 ?
  C5 H5B . 0.9296 ?
  C6 C7 . 1.506(5) ?
  C6 H6A . 1.0376 ?
  C6 H6B . 1.0376 ?
  C7 C8 . 1.509(5) ?
  C7 H7A . 0.9632 ?
  C7 H7B . 0.9632 ?
  C8 C9 . 1.507(5) ?
  C8 H8A . 1.0060 ?
  C8 H8B . 1.0060 ?
  C9 C10 . 1.507(5) ?
  C9 H9A . 0.9924 ?
  C9 H9B . 0.9924 ?
  C10 C11 . 1.511(5) ?
  C10 H10A . 1.0310 ?
  C10 H10B . 1.0310 ?
  C11 C12 . 1.505(5) ?
  C11 H11A . 1.0104 ?
  C11 H11B . 1.0104 ?
  C12 C13 . 1.512(5) ?
  C12 H12A . 1.0828 ?
  C12 H12B . 1.0827 ?
  C13 C14 . 1.503(5) ?
  C13 H13A . 0.9809 ?
  C13 H13B . 0.9809 ?
  C14 C15 . 1.510(6) yes
  C14 H14A . 1.1183 ?
  C14 H14B . 1.1183 ?
  C15 C16 . 1.502(6) yes
  C15 H15A . 1.0250 ?
  C15 H15B . 1.0250 ?
  C16 H16A . 1.1120 ?
  C16 H16B . 1.1120 ?
  C16 H16C . 1.1120 ?
_cod_database_code 2014316