#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101475.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_2101475
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 D11 O2'
_chemical_formula_sum            'C8 H6 D11 N O2'
_[local]_cod_chemical_formula_sum_orig 'C8 H6 D11 N1 O2'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.81(2)
_cell_angle_beta                 93.66(2)
_cell_angle_gamma                97.66(2)
_cell_formula_units_Z            2
_cell_length_a                   5.7500(10)
_cell_length_b                   7.486(2)
_cell_length_c                   10.622(4)
_cell_measurement_temperature    15
_cell_volume                     433.59
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.04620(10)
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3657
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  .854
_exptl_absorpt_correction_T_min  .748
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      1.305
_exptl_crystal_size_max          3.4
_exptl_crystal_size_mid          1.6
_exptl_crystal_size_min          1.6
_refine_ls_goodness_of_fit_obs   1.373
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3235
_refine_ls_R_factor_obs          0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          3509
_reflns_number_total             3657
_[local]_cod_data_source_file    bk0025.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .47500(10) .21650(10) .92033(6)
O2 .76910(10) .39070(10) .86053(6)
C1 .55350(10) .32720(10) .85631(4)
C2 .37730(10) .37990(10) .76397(5)
C3 .46400(10) .55720(10) .72571(5)
C4 .29190(10) .59720(10) .62498(5)
C5 .37260(10) .78400(10) .59687(5)
C6 .20430(10) .82460(10) .49488(5)
N 1.01300(10) .16470(10) .95383(3)
C7 .97120(10) .17460(10) 1.09183(5)
C8 .91910(10) -.02500(10) .86430(5)
D21 .21170(10) .39320(10) .80856(7)
D22 .33720(10) .25830(10) .67583(7)
D31 .49530(10) .67590(10) .81542(6)
D32 .63510(10) .54540(10) .68654(7)
D41 .11550(10) .59700(10) .65937(7)
D42 .27090(10) .48280(10) .53284(6)
D51 .54910(10) .78210(10) .56289(7)
D52 .39340(10) .89850(10) .68908(7)
D61 .26390(10) .95980(10) .47815(8)
D62 .02800(10) .82860(10) .52727(8)
D63 .1867(2) .71730(10) .40027(7)
HN1 .9214(2) .2659(2) .92338(11)
HN2 1.1976(2) .1960(2) .94439(11)
H71 .7796(2) .1550(2) 1.09555(12)
H72 1.0490(2) .3158(2) 1.15233(12)
H81 .7268(2) -.0452(2) .86549(13)
H82 .9602(3) -.0271(2) .76455(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.2647(7)
O2 C1 1.2606(8)
C1 C2 1.5280(7)
C2 C3 1.5227(7)
C3 C4 1.5271(7)
C4 C5 1.5271(7)
C5 C6 1.5253(8)
N C7 1.4841(6)
N C8 1.4855(7)
N HN1 1.0836(12)
N HN2 1.0732(12)
C7 H71 1.0966(13)
C7 H72 1.0943(12)
C8 H81 1.0972(13)
C8 H82 1.0966(12)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 O2 123.85(5)
O1 C1 C2 117.88(5)
O2 C1 C2 118.22(4)
C1 C2 C3 114.73(4)
C2 C3 C4 113.37(4)
HN1 N HN2 109.07(9)
H71 C7 H72 109.48(10)
H81 C8 H82 108.83(11)
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 160.86(6)
O2 C1 C2 C3 -21.77(8)
C1 C2 C3 C4 175.41(5)
C2 C3 C4 C5 175.14(5)
C3 C4 C5 C6 179.15(5)
_cod_database_code 2101475