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#$Date: 2022-09-28 16:56:03 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/11/2101174.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_2101174
loop_
_publ_author_name
'Hofstätter, G.'
'Prandl, W.'
'Brückel, T.'
'Hiller, W.'
_publ_section_title
;
 X-ray and neutron investigation of the structure and disorder in
 dicalcium barium acrylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              448
_journal_page_last               455
_journal_paper_doi               10.1107/S0108768193011887
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H18 Ba Ca2 O12'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.496
_cell_length_b                   12.845
_cell_length_c                   18.298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.834
_cod_data_source_file            se0115.cif
_cod_original_formula_sum        'C18 H18 Ba1 Ca2 O12'
_cod_database_code               2101174
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba .0346(3) .25 .1232(3)
Ca(1) .3108(5) .25 .2200(4)
Ca(2) .0 .0 .0
O(11) -.0170(4) .25 .3202(4)
O(12) .1347(4) .25 .2621(3)
C(11) .0784(3) .25 .3190(3)
C(12) .1403(7) .25 .3885(3)
C(13) .1020(10) .25 .4525(6)
H(11) .2220(10) .25 .3841(7)
H(12) .0210(10) .25 .4630(10)
H(13) .150(2) .25 .4996(9)
O(21) -.0581(4) .1676(3) -.0148(3)
C(21) -.0746(5) .25 -.0457(3)
C(22) -.121(2) .270(2) -.1161(7)
C(23) -.136(3) .202(2) -.1620(10)
H(21) -.159(4) .344(5) -.125(2)
H(22) -.084(6) .127(3) -.151(2)
H(23) -.166(5) .206(3) -.214(2)
O(31) .1481(3) .0850(4) .0435(3)
O(32) .2387(3) .1360(3) .1375(3)
C(31) .2307(2) .0821(3) .0826(2)
C(32) .3148(5) .0102(6) .0571(4)
C(33) .4074(8) -.0014(9) .0915(7)
H(31) .2920(10) -.036(2) .0190(10)
H(32) .421(2) .045(2) .1330(10)
H(33) .4590(10) -.046(2) .0740(10)
O(41) -.0586(4) .0315(4) .1156(3)
O(42) -.1308(3) .1326(3) .1950(2)
C(41) -.1274(3) .0493(3) .1618(2)
C(42) -.2045(8) -.0310(7) .1786(6)
C(43) -.239(3) -.106(2) .147(2)
C(43)' -.286(2) -.031(2) .2030(10)
H(41) -.188(3) -.120(2) .117(2)
H(42) -.267(3) .014(2) .2290(10)
H(43) -.284(5) -.167(3) .174(3)
H(43)' -.347(3) -.074(3) .205(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(11) C(11) O(12) 125.0(10)
O(11) C(11) C(12) 120.0(10)
O(12) C(11) C(12) 115.0(10)
C(11) C(12) C(13) 127.0(10)
O(21) C(21) O(21)' 121.00
O(21) C(21) C(22) 130.0(10)
O(21)' C(21) C(22) 109.0(10)
C(21) C(22) C(23) 123(2)
O(31) C(31) O(32) 121.00
O(31) C(31) C(32) 115.00
O(32) C(31) C(32) 124.0(10)
C(31) C(32) C(33) 123.0(10)
O(41) C(41) O(42) 122.00
O(41) C(41) C(42) 119.0(10)
O(42) C(41) C(42) 120.0(10)
C(41) C(42) C(43) 135(2)
C(41) C(42) C(43)' 134(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ba O(11) 3.662(9)
Ba O(12) 2.833(7)
Ba O(21) 2.973(7)
Ba O(41) 3.042(5)
Ba O(42) 2.876(5)
Ba O(31) 2.938(6)
Ba O(32) 2.952(5)
Ca(1) O(32) 2.888(7)
Ca(1) O(11) 2.274(8)
Ca(1) O(12) 2.331(8)
Ca(1) O(42) 2.286(7)
Ca(2) O(21) 2.288(4)
Ca(2) O(41) 2.275(5)
Ca(2) O(31) 2.291(4)
C(11) C(12) 1.488(8)
C(12) C(13) 1.270(10)
O(11) C(11) 1.192(6)
O(12) C(11) 1.257(7)
C(21) C(22) 1.44(2)
C(22) C(23) 1.22(3)
C(21) O(21) 1.218(5)
C(31) C(32) 1.475(8)
C(32) C(33) 1.330(10)
O(31) C(31) 1.256(5)
O(32) C(31) 1.224(6)
C(41) C(42) 1.450(10)
C(42) C(43) 1.19(3)
C(42) C(43)' 1.11(3)
O(41) C(41) 1.227(6)
O(42) C(41) 1.231(5)
