#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8000051.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_8000051
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            236
_publ_section_title
;
 Raphide Crystal Structure in Agave Tequilana Determined by X-ray
 Originating from Synchrotron Radiation
;
_chemical_formula_sum 'C2 H2 Ca O4'
loop_
_publ_author_name
 'Makoto Tadokoro'
 'Yoshiki Ozawa'
 'Minoru Mitsumi'
 'Kohshiro Toriumi'
 'Tetsuya Ogura'
_cell_measurement_temperature  200(2)
_diffrn_ambient_temperature    200(2)
_cell_length_a       10.090(2)
_cell_length_b       14.549(4)
_cell_length_c       6.270(3)
_cell_angle_alpha    90.00
_cell_angle_beta     109.53(2)
_cell_angle_gamma    90.00
_cell_volume           867.48
_symmetry_space_group_name_H-M    'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
Ca1 1 0.94556(8) 0.12400(7) 0.53514(16) 1 0.0098(2) Uani d .
Ca2 1 0.56485(8) 0.12305(7) 0.50580(16) 1 0.0093(2) Uani d .
O3 1 0.8592(3) -0.0341(2) 0.5066(7) 1 0.0142(9) Uani d .
O4 1 0.6429(3) -0.0348(2) 0.5116(7) 1 0.0139(9) Uani d .
O5 1 0.8665(3) 0.2822(2) 0.5269(6) 1 0.0105(8) Uani d .
O6 1 0.6485(3) 0.2818(2) 0.5258(6) 1 0.0113(9) Uani d .
C7 1 0.8143(4) 0.1271(3) 0.9799(9) 1 0.0148(11) Uani d .
C8 1 0.6895(4) 0.1170(3) 1.0566(9) 1 0.0119(10) Uani d .
O9 1 0.7996(3) 0.1223(2) 0.7757(6) 1 0.0132(7) Uani d .
O10 1 0.7072(3) 0.1221(2) 1.2610(6) 1 0.0145(8) Uani d .
C11 1 0.7540(4) 0.3192(3) 0.5179(8) 1 0.0067(9) Uiso d .
C12 1 0.7498(4) -0.0728(3) 0.5028(8) 1 0.0084(10) Uiso d .
O13 1 0.9286(3) 0.1437(3) 1.1391(7) 1 0.0223(10) Uani d .
O14 1 0.5753(3) 0.1064(3) 0.8968(7) 1 0.0226(10) Uani d .
O15 1 0.3955(4) 0.1541(3) 0.1094(7) 1 0.0245(11) Uani d .
O16 1 1.1153(4) 0.1104(3) 0.9150(8) 1 0.0399(14) Uani d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ca1 0.0114(4) 0.0105(4) 0.0084(5) -0.0004(4) 0.0046(3) 0.0004(4)
Ca2 0.0107(4) 0.0101(4) 0.0079(5) 0.0000(4) 0.0041(3) 0.0001(4)
O3 0.0104(14) 0.0136(17) 0.020(2) -0.0008(13) 0.0064(14) -0.0014(13)
O4 0.0091(14) 0.0128(17) 0.021(2) 0.0004(13) 0.0069(14) -0.0008(13)
O5 0.0112(14) 0.0057(15) 0.017(2) 0.0002(12) 0.0072(14) 0.0011(12)
O6 0.0091(14) 0.0094(16) 0.014(2) -0.0004(12) 0.0020(14) -0.0019(12)
C7 0.0156(19) 0.013(2) 0.016(3) 0.004(2) 0.0057(17) 0.004(2)
C8 0.0068(17) 0.013(2) 0.018(3) -0.0045(19) 0.0082(15) -0.0023(17)
O9 0.0145(13) 0.0172(16) 0.0079(18) -0.0021(14) 0.0040(12) 0.0016(15)
O10 0.0123(13) 0.0223(17) 0.0093(18) -0.0011(15) 0.0042(12) -0.0036(16)
O13 0.0199(17) 0.037(2) 0.009(2) -0.0030(15) 0.0026(15) -0.0071(15)
O14 0.0169(16) 0.045(3) 0.007(2) -0.0014(15) 0.0050(14) -0.0001(15)
O15 0.0241(18) 0.037(2) 0.011(2) 0.0038(15) 0.0031(16) 0.0013(16)
O16 0.027(2) 0.083(4) 0.009(3) -0.003(2) 0.0058(18) 0.001(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ca1 O5 2.431(3)
Ca1 O16 2.433(4)
Ca1 O9 2.436(4)
Ca1 O10 2.444(3)
Ca1 O3 2.446(3)
Ca1 O13 2.448(5)
Ca1 O3 2.451(3)
Ca1 O6 2.481(3)
Ca1 Ca2 3.7838(15)
Ca1 Ca1 3.840(2)
Ca1 Ca2 3.8955(18)
Ca2 O9 2.407(3)
Ca2 O4 2.424(3)
Ca2 O10 2.427(4)
Ca2 O4 2.429(3)
Ca2 O14 2.430(5)
Ca2 O6 2.448(3)
Ca2 O5 2.470(3)
Ca2 O15 2.542(4)
Ca2 C7 3.189(5)
Ca2 Ca2 3.804(2)
Ca2 Ca1 3.8954(18)
O3 C12 1.232(5)
O3 Ca1 2.451(3)
O4 C12 1.230(5)
O4 Ca2 2.429(3)
O5 C11 1.239(5)
O5 Ca2 2.470(3)
O6 C11 1.211(5)
O6 Ca1 2.480(3)
C7 O9 1.241(6)
C7 O13 1.270(5)
C7 C8 1.498(7)
C8 O10 1.236(6)
C8 O14 1.258(5)
O10 Ca2 2.427(4)
O10 Ca1 2.444(3)
C11 C12 1.576(6)
C12 C11 1.576(6)
O13 Ca1 2.448(5)