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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/14/2101475.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-h₁₁,d₁₁
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              357
_journal_page_last               368
_journal_paper_doi               10.1107/S0108768195011025
_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'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                     433.6(2)
_diffrn_radiation_probe          neutron
_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
_cod_data_source_file            bk0025.cif
_cod_data_source_block           bk0025b
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        433.59
_cod_original_formula_sum        'C8 H6 D11 N1 O2'
_cod_database_code               2101475
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O .47500(10) .21650(10) .92033(6)
O2 O .76910(10) .39070(10) .86053(6)
C1 C .55350(10) .32720(10) .85631(4)
C2 C .37730(10) .37990(10) .76397(5)
C3 C .46400(10) .55720(10) .72571(5)
C4 C .29190(10) .59720(10) .62498(5)
C5 C .37260(10) .78400(10) .59687(5)
C6 C .20430(10) .82460(10) .49488(5)
N N 1.01300(10) .16470(10) .95383(3)
C7 C .97120(10) .17460(10) 1.09183(5)
C8 C .91910(10) -.02500(10) .86430(5)
D21 D .21170(10) .39320(10) .80856(7)
D22 D .33720(10) .25830(10) .67583(7)
D31 D .49530(10) .67590(10) .81542(6)
D32 D .63510(10) .54540(10) .68654(7)
D41 D .11550(10) .59700(10) .65937(7)
D42 D .27090(10) .48280(10) .53284(6)
D51 D .54910(10) .78210(10) .56289(7)
D52 D .39340(10) .89850(10) .68908(7)
D61 D .26390(10) .95980(10) .47815(8)
D62 D .02800(10) .82860(10) .52727(8)
D63 D .1867(2) .71730(10) .40027(7)
HN1 H .9214(2) .2659(2) .92338(11)
HN2 H 1.1976(2) .1960(2) .94439(11)
H71 H .7796(2) .1550(2) 1.09555(12)
H72 H 1.0490(2) .3158(2) 1.15233(12)
H81 H .7268(2) -.0452(2) .86549(13)
H82 H .9602(3) -.0271(2) .76455(11)
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_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_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)
