#------------------------------------------------------------------------------
#$Date: 2018-06-14 15:53:24 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000521.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_2000521
loop_
_publ_author_name
'Sans-Lenain, S.'
'Reynes, A.'
'Gleizes, A.'
_publ_section_title
;
 4-Iodo-2,2,6,6-tetramethylheptane-3,5-dione
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1788
_journal_page_last               1791
_journal_paper_doi               10.1107/S0108270192001537
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C11 H19 I O2'
_chemical_formula_weight         310.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.74(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.188(3)
_cell_length_b                   14.229(2)
_cell_length_c                   10.628(12)
_cell_volume                     1343.7(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.19
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_F_000             616
_cod_data_source_file            pa0268.cif
_cod_data_source_block           pa0268a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1344(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H19 I1 O2'
_cod_database_code               2000521
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I .11107(5) .11705(3) .35386(5) .0586(6)
O(1) .4335(6) .1039(4) .5517(5) .064(6)
O(2) .3091(5) .2984(3) .5741(4) .048(4)
C(1) .5942(6) .1885(5) .4456(6) .046(6)
C(11) .6113(8) .1293(5) .3312(7) .061(8)
C(21) .5997(7) .2929(5) .4127(9) .060(8)
C(31) .7202(8) .1656(7) .5663(7) .070(10)
C(2) .4431(6) .1604(4) .4717(6) .043(5)
C(3) .3032(6) .2088(4) .3867(6) .036(5)
C(4) .2655(5) .2948(4) .4564(5) .036(5)
C(5) .1750(7) .3770(4) .3809(6) .041(5)
C(15) .1518(8) .3711(5) .2334(6) .056(7)
C(25) .0207(7) .3770(5) .4125(7) .058(7)
C(35) .2557(8) .4671(5) .4323(8) .069(9)
H(3) .312(5) .219(4) .299(5) .070(10)
H(111) .7057(8) .1446(5) .3109(7) .06
H(112) .5284(8) .1422(5) .2561(7) .06
H(113) .6107(8) .0632(5) .3535(7) .06
H(211) .5888(7) .3303(5) .4860(9) .06
H(212) .5184(7) .3074(5) .3370(9) .06
H(213) .6954(7) .3071(5) .3941(9) .06
H(311) .8164(8) .1830(7) .5511(7) .07
H(312) .7198(8) .0988(7) .5843(7) .07
H(313) .7045(8) .2005(7) .6401(7) .07
H(151) .1000(8) .3131(5) .2015(6) .06
H(152) .2488(8) .3723(5) .2129(6) .06
H(153) .0920(8) .4242(5) .1923(6) .06
H(251) -.0400(7) .4281(5) .3664(7) .06
H(252) .0345(7) .3851(5) .5054(7) .06
H(253) -.0297(7) .3177(5) .3856(7) .06
H(351) .2007(8) .5202(5) .3861(8) .07
H(352) .3565(8) .4660(5) .4192(8) .07
H(353) .2618(8) .4729(5) .5244(8) .07
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(11) C(1) C(21) 109.8(6)
C(11) C(1) C(31) 110.1(6)
C(21) C(1) C(31) 109.6(6)
C(2) C(1) C(11) 106.4(5)
C(2) C(1) C(21) 112.2(5)
C(2) C(1) C(31) 108.6(5)
C(1) C(2) C(3) 115.9(5)
C(1) C(2) O(1) 122.7(5)
C(3) C(2) O(1) 121.4(6)
C(2) C(3) I 110.6(4)
C(2) C(3) H(3) 112(3)
C(2) C(3) C(4) 109.6(4)
H(3) C(3) I 102(3)
C(4) C(3) I 106.8(3)
C(4) C(3) H(3) 115(3)
C(3) C(4) C(5) 121.3(5)
C(3) C(4) O(2) 118.8(5)
C(5) C(4) O(2) 119.9(5)
C(4) C(5) C(15) 114.1(5)
C(4) C(5) C(25) 107.0(5)
C(4) C(5) C(35) 107.8(4)
C(15) C(5) C(25) 109.2(5)
C(15) C(5) C(35) 110.1(6)
C(25) C(5) C(35) 108.5(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(11) 1.520(10)
C(1) C(21) 1.530(10)
C(1) C(31) 1.529(9)
C(1) C(2) 1.536(9)
C(2) O(1) 1.190(8)
C(2) C(3) 1.534(7)
C(3) I 2.151(5)
C(3) H(3) 0.96(6)
C(3) C(4) 1.515(8)
C(4) O(2) 1.213(7)
C(4) C(5) 1.538(7)
C(5) C(15) 1.530(9)
C(5) C(25) 1.537(10)
C(5) C(35) 1.512(9)
