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#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101067.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_2101067
loop_
_publ_author_name
'Poojary, M. D.'
'Hu, H.-L.'
'Campbell, III, F. L.'
'Clearfield, A.'
_publ_section_title
;
 Determination of crystal structures from limited powder data sets:
 crystal structure of zirconium phenylphosphonate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              996
_journal_page_last               1001
_journal_paper_doi               10.1107/S0108768193006937
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H10 O6 P2 Zr'
_chemical_formula_weight         403
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.2330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0985(5)
_cell_length_b                   5.4154(3)
_cell_length_c                   30.235(2)
_cell_volume                     1461.20(15)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.3087
_exptl_crystal_density_diffrn    1.83
_cod_data_source_file            cr0443.cif
_cod_data_source_block           cr0443a
_cod_original_cell_volume        1461
_cod_original_formula_sum        'C12 H10 O6 P2 Zr1'
_cod_database_code               2101067
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr .75 .25 .5 .0080(10)
P .9380(8) .729(2) .5567(2) .011(2)
O1 .0650(10) .720(3) .5298(4) .011(4)
O2 .838(2) .509(2) .5471(5) .018(5)
O3 .847(2) .969(3) .5436(5) .025(8)
C1 .029(2) .734(4) .6159(3) .030(10)
C2 .965(5) .594(8) .6467(7) .033(3)
C3 .053(4) .567(4) .6903(8) .040(3)
C4 .148(2) .757(4) .7081(3) .080(10)
C5 .193(2) .921(3) .6782(6) .070(10)
C6 .111(2) .937(2) .6340(5) .010(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 Zr O1 180.0
O1 Zr O2 89.5(5)
O1 Zr O2 90.5(5)
O1 Zr O3 87.0(5)
O1 Zr O3 93.0(5)
O2 Zr O2 180.0
O2 Zr O3 89.9(4)
O2 Zr O3 90.1(4)
O3 Zr O3 180.0
O1 P O2 111.0(10)
O1 P O3 108.0(10)
O1 P C1 106.0(10)
O2 P O3 110.0(10)
O2 P C1 110.0(10)
O3 P C1 110.0(10)
C1 C2 C3 116(2)
C2 C3 C4 119.0(10)
C3 C4 C5 118.0(10)
C4 C5 C6 119.0(10)
C5 C6 C1 119.0(10)
C6 C1 C2 116.0(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zr O1 2.070(10)
Zr O2 2.050(10)
Zr O3 2.090(10)
P O1 1.540(10)
P O2 1.490(10)
P O3 1.550(10)
P C1 1.820(10)
C1 C2 1.42(2)
C2 C3 1.41(2)
C3 C4 1.38(2)
C4 C5 1.39(2)
C5 C6 1.40(2)
C6 C1 1.36(2)