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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/2/10/11/2101129.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_2101129
loop_
_publ_author_name
'Ghermani, N.-E.'
'Lecomte, C.'
'Rapin, C.'
'Steinmetz, P.'
'Steinmetz, J.'
'Malaman, B.'
_publ_section_title
;
 Structure and preliminary electron distribution of copper heptanoate
 from room-temperature X-ray data
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              157
_journal_page_last               160
_journal_paper_doi               10.1107/S0108768193010419
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H26 Cu O4'
_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                86.650(10)
_cell_angle_beta                 83.600(10)
_cell_angle_gamma                75.460(10)
_cell_formula_units_Z            2
_cell_length_a                   5.1700(10)
_cell_length_b                   8.5180(10)
_cell_length_c                   19.217(2)
_cell_volume                     813.7(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70928
_exptl_absorpt_coefficient_mu    1.350
_exptl_crystal_density_diffrn    1.314
_cod_data_source_file            pa0287.cif
_cod_data_source_block           pa0287a
_cod_original_cell_volume        813.78
_cod_original_formula_sum        'C14 H26 Cu1 O4'
_cod_database_code               2101129
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .23550(3) .48259(2) .466650(10)
O1 .3274(2) .54290(10) .55846(5)
O2 .1222(2) .71020(10) .43791(6)
O3 .0808(2) .42810(10) .38567(6)
O4 .2825(2) .26100(10) .50283(6)
C1 -.1123(3) .7908(2) .45639(8)
C2 -.2051(3) .9608(2) .42620(10)
C3 .1616(3) .5727(2) .61259(8)
C4 .0644(4) .6382(3) .74120(10)
C5 -.4264(3) .9681(2) .37850(10)
C6 .2648(3) .6107(2) .67769(9)
C7 -.3249(4) .8866(3) .30970(10)
C8 -.5454(4) .8770(3) .26610(10)
C9 .1778(5) .6812(3) .80520(10)
C10 -.4494(5) .8115(3) .19440(10)
C11 -.0215(6) .7005(4) .86980(10)
C12 -.6692(7) .7831(5) .1548(2)
C13 .0848(8) .7478(5) .93360(10)
C14 -.1240(10) .7740(7) .9961(2)
H21 -.055(3) .992(2) .4009(8)
H22 -.260(3) 1.032(2) .4627(8)
H41 .000(4) .533(3) .7510(10)
H42 -.074(4) .719(2) .7320(10)
H51 -.560(3) .920(2) .4028(8)
H52 -.516(3) 1.076(2) .3717(8)
H61 .329(4) .694(2) .6690(10)
H62 .403(4) .525(2) .6860(10)
H71 -.218(3) .781(2) .3145(9)
H72 -.202(4) .951(2) .2840(10)
H81 -.673(4) .978(2) .2610(10)
H82 -.643(4) .805(3) .2920(10)
H91 .333(4) .591(2) .8100(10)
H92 .245(5) .771(3) .7960(10)
H101 -.314(5) .724(3) .1960(10)
H102 -.364(4) .897(2) .1670(10)
H111 -.079(6) .589(3) .8810(10)
H112 -.176(5) .775(3) .8630(10)
H121 -.588(6) .734(4) .110(2)
H122 -.791(6) .878(3) .1470(10)
H123 -.760(10) .699(5) .184(2)
H131 .258(6) .658(4) .951(2)
H132 .172(7) .837(4) .926(2)
H141 -.260(10) .886(8) .981(4)
H142 -.130(10) .653(6) .998(3)
H143 -.059(8) .800(5) 1.034(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O2 C1 O4 124.90(10)
O2 C1 C2 118.70(10)
O4 C1 C2 116.30(10)
C1 C2 C5 110.00(10)
O1 C3 O3 123.70(10)
O1 C3 C6 117.40(10)
O3 C3 C6 118.90(10)
C6 C4 C9 113.2(2)
C2 C5 C7 113.50(10)
C3 C6 C4 115.5(2)
C5 C7 C8 113.7(2)
C7 C8 C10 114.7(2)
C4 C9 C11 112.8(2)
C8 C10 C12 114.1(2)
C9 C11 C13 113.7(3)
C11 C13 C14 112.2(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu Cu* 2.5782(2)
Cu O1 2.0050(10)
Cu O1* 2.2156(9)
Cu O2 1.9460(10)
Cu O3 1.9560(10)
Cu O4 1.9390(10)
C1 C2 1.510(2)
C2 C5 1.531(3)
C3 C6 1.496(2)
C4 C6 1.500(2)
C4 C9 1.520(3)
C5 C7 1.508(3)
C7 C8 1.509(3)
C8 C10 1.500(3)
C9 C11 1.512(3)
C10 C12 1.511(5)
C11 C13 1.511(3)
C13 C14 1.510(5)
