#------------------------------------------------------------------------------
#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101220.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_2101220
loop_
_publ_author_name
'Gao, Q.'
'Weber, H.-P.'
'Craven, B. M.'
'McMullan, R. K.'
_publ_section_title
;
 Structure of suberic acid at 18.4, 75 and 123 K from neutron
 diffraction data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              695
_journal_page_last               703
_journal_paper_doi               10.1107/S0108768194003599
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C8 H14 O4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.742(2)
_cell_length_b                   5.0841(9)
_cell_length_c                   9.850(2)
_cell_volume                     435.82(15)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0499
_cod_data_source_file            bk0004.cif
_cod_data_source_block           bk0004b
_cod_original_cell_volume        435.8(2)
_cod_database_code               2101220
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .06820(10) .08620(10) .02460(10) .0138(2)
C(2) .14450(10) .00630(10) .16420(10) .0128(2)
C(3) .27900(10) .18480(10) .21050(10) .0120(2)
C(4) .37110(10) .09950(10) .33950(10) .0112(2)
O(1) .34000(10) -.0945(2) .40570(10) .0147(3)
O(2) .48900(10) .2550(2) .37500(10) .0154(3)
H(11) .1541(2) .0770(5) -.0494(2) .0393(8)
H(12) .0309(2) .2915(3) .0277(2) .0398(9)
H(21) .0596(2) .0094(4) .2404(2) .0335(7)
H(22) .1854(2) -.1966(3) .1597(2) .0322(7)
H(31) .3602(2) .1968(4) .1323(2) .0301(7)
H(32) .2418(2) .3883(3) .2264(2) .0308(6)
H(2) .5503(2) .1895(3) .45980(10) .0262(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1') C(1) C(2) 113.40(10)
C(1) C(2) C(3) 111.80(10)
C(2) C(3) C(4) 114.80(10)
C(3) C(4) O(1) 123.60(10)
C(3) C(4) O(2) 113.20(10)
O(1) C(4) O(2) 123.20(10)
C(1') C(1) H(11) 109.20(10)
C(1') C(1) H(12) 109.40(10)
H(11) C(1) C(2) 108.60(10)
H(12) C(1) C(2) 109.60(10)
H(11) C(1) H(12) 106.5(2)
C(1) C(2) H(21) 110.10(10)
C(1) C(2) H(22) 109.40(10)
H(21) C(2) C(3) 109.80(10)
H(22) C(2) C(3) 109.20(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1') C(1) 1.5220(10)
C(1) C(2) 1.5250(10)
C(2) C(3) 1.5210(10)
C(3) C(4) 1.5020(10)
C(4) O(1) 1.2270(10)
C(4) O(2) 1.3200(10)
C(1) H(11) 1.096(2)
C(1) H(12) 1.095(2)
C(2) H(21) 1.104(2)
C(2) H(22) 1.094(2)
C(3) H(31) 1.097(2)
C(3) H(32) 1.100(2)
O(2) H(2) 1.005(2)
O(1') H(2) 1.633(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10457