#------------------------------------------------------------------------------
#$Date: 2014-03-15 08:38:07 +0000 (Sat, 15 Mar 2014) $
#$Revision: 106285 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101474.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101474
loop_
_publ_author_name
'Luo, J.'
'Ruble, J. R.'
'Craven, B. M.'
'McMullan, R. K.'
_publ_section_title
;
 Effects of H/D substitution on thermal vibrations in piperazinium
 hexanoate-h~11~,d~11~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              357
_journal_page_last               368
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '0.5(C4 H12 N2), C6 H11 O2'
_chemical_formula_sum            'C8 H17 N O2'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.71(3)
_cell_angle_beta                 93.64(3)
_cell_angle_gamma                97.63(3)
_cell_formula_units_Z            2
_cell_length_a                   5.753(2)
_cell_length_b                   7.498(3)
_cell_length_c                   10.649(4)
_cell_measurement_temperature    15
_cell_volume                     435.9(3)
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.1584[1]
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2980
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  .765
_exptl_absorpt_correction_T_min  .449
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      1.145
_exptl_crystal_size_max          4.4
_exptl_crystal_size_mid          2.4
_exptl_crystal_size_min          1.0
_refine_ls_goodness_of_fit_obs   2.703
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2535
_refine_ls_R_factor_obs          0.076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_obs         0.090
_reflns_number_observed          2232
_reflns_number_total             2980
_[local]_cod_data_source_file    bk0025.cif
_[local]_cod_data_source_block   bk0025a
_cod_original_cell_volume        435.89
_cod_database_code               2101474
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .4744(2) .2160(2) .92000(13)
O2 .7687(2) .3901(2) .86069(13)
C1 .5533(2) .3273(2) .85620(10)
C2 .3774(2) .3802(2) .76446(11)
C3 .4641(2) .5571(2) .72595(11)
C4 .2925(2) .5976(2) .62561(11)
C5 .3727(2) .7840(2) .59723(11)
C6 .2048(2) .8249(2) .49565(12)
N 1.0128(2) .16440(10) .95353(8)
C7 .9715(2) .1747(2) 1.09157(11)
C8 .9186(2) -.0253(2) .86446(11)
H21 .2114(5) .3944(4) .8097(3)
H22 .3369(6) .2594(4) .6773(3)
H31 .4962(5) .6756(4) .8151(3)
H32 .6364(5) .5454(4) .6867(3)
H41 .1155(5) .5975(4) .6605(3)
H42 .2712(5) .4834(4) .5335(3)
H51 .5499(5) .7826(4) .5630(3)
H52 .3936(6) .8985(4) .6891(3)
H61 .2638(6) .9600(4) .4786(3)
H62 .0280(5) .8286(5) .5279(3)
H63 .1874(6) .7175(4) .4001(3)
HN1 .9218(4) .2646(4) .9232(2)
HN2 1.1984(4) .1965(4) .9442(3)
H71 .7790(5) .1547(4) 1.0947(3)
H72 1.0490(5) .3155(3) 1.1514(3)
H81 .7262(5) -.0452(4) .8660(3)
H82 .9602(6) -.0280(4) .7648(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.2686(18)
O2 C1 1.2592(18)
C1 C2 1.5253(16)
C2 C3 1.5234(17)
C3 C4 1.5265(17)
C4 C5 1.5271(17)
C5 C6 1.5243(17)
N C7 1.4869(14)
N C8 1.4883(15)
N HN1 1.076(3)
N HN2 1.080(3)
C7 H71 1.102(3)
C7 H72 1.093(3)
C8 H81 1.098(3)
C8 H82 1.098(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 O2 123.64(13)
O1 C1 C2 117.78(11)
O2 C1 C2 118.52(11)
C1 C2 C3 114.76(10)
C2 C3 C4 113.52(10)
HN1 N HN2 108.9(2)
H71 C7 H72 109.7(2)
H81 C8 H82 109.1(2)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O1 C1 C2 C3 161.13(12)
O2 C1 C2 C3 -21.60(16)
C1 C2 C3 C4 175.34(10)
C2 C3 C4 C5 175.05(10)
C3 C4 C5 C6 179.15(10)
_journal_paper_doi 10.1107/S0108768195011025
_diffrn_radiation_probe neutron