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#$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101630.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_2101630
loop_
_publ_author_name
'Cabeza, A.'
'Aranda, M. A. G.'
'Martinez-Lara, M.'
'Bruque, S.'
'Sanz, J.'
_publ_section_title
;
 <i>Ab initio</i> powder structure determination and thermal behavior
 of a new lead(II) phenylphosphonate, Pb(O~3~PC~6~H~5~)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              982
_journal_page_last               988
_journal_paper_doi               10.1107/S0108768196006829
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H5 O3 P Pb'
_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                106.188(3)
_cell_angle_beta                 94.927(3)
_cell_angle_gamma                96.977(2)
_cell_formula_units_Z            4
_cell_length_a                   13.6907(5)
_cell_length_b                   9.3327(4)
_cell_length_c                   7.0432(3)
_cell_volume                     851.04(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_cod_data_source_file            du0407.cif
_cod_original_formula_sum        'C6 H5 O3 P1 Pb1'
_cod_database_code               2101630
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
_atom_site_U_iso_or_equiv
Pb(1) .8999(2) .9217(3) .1293(5) .0125(11)
Pb(2) .0662(2) .6751(3) .4103(4) .0068(10)
P(1) .1225(6) .1112(11) .4165(19) .000(2)
P(2) .0938(6) .6853(10) .8887(16) .0002
O(11) .0611(12) .057(3) .209(2) .0002
O(12) .1071(13) .989(2) .525(3) .0002
O(13) .0820(11) .2424(19) .557(3) .0002
O(21) .0330(13) .5681(18) .707(2) .0002
O(22) .0418(14) .708(2) .076(2) .0002
O(23) .1234(11) .8351(16) .843(2) .0002
C(11) .2528(8) .1642(16) .397(3) .0002
C(12) .3002(10) .3126(15) .488(5) .0002
C(13) .3036(12) .060(2) .276(5) .0002
C(14) .4043(10) .342(3) .512(5) .0002
C(15) .4027(14) .106(3) .256(5) .0002
C(16) .4556(9) .242(3) .385(6) .0002
C(21) .2079(7) .616(2) .940(4) .0002
C(22) .2988(8) .696(3) .924(6) .0002
C(23) .2078(12) .500(3) .030(5) .0002
C(24) .3875(8) .661(4) 1.001(6) .0002
C(25) .2961(13) .471(14) 1.119(5) .0002
C(26) .3863(11) .540(3) 1.082(5) .0002