##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section B. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section B, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_text
_audit_creation_method     'IUCr checking CIFGEN version 1.4'
_journal_date_recd_electronic     1992-10-27
_journal_date_accepted     1993-07-02
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1993
_journal_volume     49
_journal_issue     6
_journal_page_first     996
_journal_page_last     1001
_journal_paper_category     FA
_journal_coeditor_code     CR0443
loop_
    _publ_author_name
    'Poojary, M.D.'
    'Hu, H.-L.'
    'Clearfield, A.'
data_cr0443a
_chemical_formula_moiety     ?
_chemical_formula_sum     'C12 H10 O6 P2 Zr1'
_chemical_formula_weight     403
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_space_group_name_Hall     '-C 2yc'
_cell_length_a     9.0985(5)
_cell_length_b     5.4154(3)
_cell_length_c     30.235(2)
_cell_angle_alpha     ?
_cell_angle_beta     101.2330(10)
_cell_angle_gamma     ?
_cell_volume     1461
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.83
_exptl_crystal_density_meas     ?
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     ?
_diffrn_radiation_type     synchrotron
_diffrn_radiation_wavelength     1.3087
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_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)
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)
