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#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006609.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006609
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 1462
_journal_page_last 1464
_publ_section_title
;
Dimethyl 2-Iodobenzoylphosphonate, an Unusual Example of a Crystalline
\a-Ketophosphonate
;
_space_group_IT_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M 'P 21/n'
loop_
_publ_author_name
'Griffiths, D. Vaughan'
'Harris, Jayne E.'
'Miller, John R.'
_chemical_name_common 'Dimethyl 2-iodobenzoylphosphonate'
_chemical_formula_sum 'C9 H10 I O4 P'
_chemical_formula_structural '(((H3 C O)2 P O) (C O) (C6 H4) I)'
_chemical_formula_weight 340.04
_chemical_melting_point 62.0(5)\%_C.
_symmetry_cell_setting Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 7.642(4)
_cell_length_b 19.928(8)
_cell_length_c 8.388(4)
_cell_angle_alpha 90.00
_cell_angle_beta 113.23(2)
_cell_angle_gamma 90.00
_cell_volume 1173.8(9)
_cell_formula_units_Z 4
_cell_measurement_temperature 291.0(10)
_exptl_crystal_density_diffrn 1.924
_diffrn_ambient_temperature 291.0(10)
_refine_ls_R_factor_obs .0335
_refine_ls_wR_factor_obs .0906
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
I .09067(4) .09900(2) .11052(3) .05199(14) Uani d . 1 . I
P .27036(14) .17292(6) .74582(12) .0422(2) Uani d . 1 . P
O .3185(5) .1299(2) .8976(4) .0615(8) Uani d . 1 . O
O7 .3431(4) .1155(2) .5009(4) .0684(10) Uani d . 1 . O
O8 .4339(4) .2207(2) .7485(4) .0544(7) Uani d . 1 . O
O9 .0965(4) .2212(2) .6984(5) .0614(8) Uani d . 1 . O
C1 .0176(5) .0957(2) .4490(5) .0386(8) Uani d . 1 . C
C2 -.0560(5) .0803(2) .2714(5) .0422(8) Uani d . 1 . C
C3 -.2381(6) .0534(2) .1942(6) .0552(10) Uani d . 1 . C
H3 -.2899(6) .0436(2) .0735(6) .072 Uiso calc R 1 . H
C4 -.3435(6) .0409(2) .2907(7) .0589(11) Uani d . 1 . C
H4 -.4678(6) .0226(2) .2360(7) .077 Uiso calc R 1 . H
C5 -.2720(6) .0543(2) .4649(6) .0528(10) Uani d . 1 . C
H5 -.3451(6) .0443(2) .5309(6) .069 Uiso calc R 1 . H
C6 -.0934(6) .0824(2) .5439(6) .0467(9) Uani d . 1 . C
H6 -.0452(6) .0927(2) .6642(6) .061 Uiso calc R 1 . H
C7 .2103(5) .1241(2) .5436(5) .0418(8) Uani d . 1 . C
C8 .6300(6) .1998(3) .8246(7) .0707(14) Uani d . 1 . C
H8A .7163(6) .2384(3) .8135(7) .092 Uiso calc R 1 . H
H8B .6483(6) .1575(3) .7603(7) .092 Uiso calc R 1 . H
H8C .6672(6) .1886(3) .9550(7) .092 Uiso calc R 1 . H
C9 .0961(7) .2770(3) .8083(8) .0695(14) Uani d . 1 . C
H9A -.0326(7) .3026(3) .7532(8) .090 Uiso calc R 1 . H
H9B .2075(7) .3094(3) .8208(8) .090 Uiso calc R 1 . H
H9C .1130(7) .2592(3) .9301(8) .090 Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I .0528(2) .0644(2) .0397(2) -.00137(12) .01928(13) -.00299(11)
P .0377(5) .0507(5) .0371(5) -.0014(4) .0137(4) -.0028(4)
O .063(2) .080(2) .043(2) -.003(2) .0221(14) .006(2)
O7 .041(2) .114(3) .055(2) -.012(2) .0242(14) -.029(2)
O8 .0403(14) .059(2) .059(2) -.0069(13) .0144(13) -.0006(14)
O9 .045(2) .061(2) .070(2) .0053(14) .0140(14) -.020(2)
C1 .035(2) .039(2) .041(2) .0046(14) .0141(15) .0028(14)
C2 .036(2) .043(2) .046(2) .0008(15) .014(2) -.001(2)
C3 .041(2) .060(3) .052(2) -.002(2) .006(2) -.004(2)
C4 .034(2) .056(3) .079(3) -.005(2) .015(2) .000(2)
C5 .045(2) .048(2) .073(3) .000(2) .032(2) .005(2)
C6 .046(2) .044(2) .053(2) .003(2) .023(2) .003(2)
C7 .036(2) .049(2) .040(2) .002(2) .0150(15) -.002(2)
C8 .038(2) .098(4) .070(3) -.011(2) .014(2) -.015(3)
C9 .063(3) .061(3) .089(4) -.001(2) .035(3) -.025(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I C2 . 2.100(4) yes
I O7 . 3.094(4) yes
I O 1_554 3.008(3) yes
P O . 1.457(3) yes
P O8 . 1.564(3) yes
P O9 . 1.560(3) yes
P C7 . 1.850(4) yes
O7 C7 . 1.214(5) yes
O8 C8 . 1.439(5) yes
O9 C9 . 1.445(5) yes
C1 C2 . 1.404(5) no
C1 C6 . 1.399(6) no
C1 C7 . 1.482(5) yes
C2 C3 . 1.390(6) no
C3 C4 . 1.372(7) no
C4 C5 . 1.369(7) no
C5 C6 . 1.379(6) no
_cod_database_code 2006609
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