#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/06/4000621.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_4000621
_publ_section_title
;
Synthesis and structure of a calcium polyphosphate
with a unique criss-cross arrangement of helical phosphate chains
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050984x
_journal_year                    2005
_chemical_formula_moiety         'Ca, 2(O3 P1)'
_chemical_formula_sum            'Ca O6 P2'
_chemical_formula_weight         198.02
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.474(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.5669(2)
_cell_length_b                   9.5023(2)
_cell_length_c                   10.3717(3)
_cell_measurement_temperature    296(2)
_cell_volume                     941.13(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    2.795
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4000621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3519(4) -0.2838(4) 0.7240(3) 0.0127(7) Uani 1 1 d . . .
O2 O 0.5078(4) -0.2810(4) 0.5444(3) 0.0102(7) Uani 1 1 d . . .
O3 O 0.4847(3) -0.0571(4) 0.6691(3) 0.0104(7) Uani 1 1 d . . .
O4 O 0.6853(3) -0.3793(4) 0.4121(3) 0.0096(7) Uani 1 1 d . . .
O5 O 0.5863(3) -0.1376(4) 0.3583(3) 0.0088(7) Uani 1 1 d U . .
O6 O 0.7521(4) -0.1779(4) 0.5565(3) 0.0103(7) Uani 1 1 d . . .
O7 O 0.5934(4) 0.1850(4) 0.5610(3) 0.0131(7) Uani 1 1 d . . .
O8 O 0.7179(4) 0.1899(4) 0.3489(3) 0.0144(8) Uani 1 1 d . . .
O9 O 0.7901(3) 0.3574(4) 0.5226(3) 0.0098(7) Uani 1 1 d . . .
O10 O 0.5616(3) 0.3926(4) 0.4122(3) 0.0108(7) Uani 1 1 d . . .
O11 O 0.7050(4) 0.4605(4) 0.2255(3) 0.0112(7) Uani 1 1 d . . .
O12 O 0.4692(3) 0.5803(3) 0.2623(3) 0.0108(7) Uani 1 1 d . . .
P1 P 0.40858(12) -0.18776(12) 0.62936(12) 0.0067(3) Uani 1 1 d . . .
P2 P 0.63730(11) -0.23260(12) 0.46590(10) 0.0066(3) Uani 1 1 d . . .
P3 P 0.66240(12) 0.26645(12) 0.46003(11) 0.0066(3) Uani 1 1 d . . .
P4 P 0.60208(12) 0.51408(12) 0.31333(11) 0.0065(3) Uani 1 1 d . . .
Ca1 Ca 0.72551(10) 0.00805(9) 0.71673(9) 0.0084(2) Uani 1 1 d . . .
Ca2 Ca 0.39805(9) 0.17958(10) 0.69975(9) 0.0089(2) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 P1 1.467(4) . ?
O1 Ca1 2.317(4) 3_445 ?
O2 P2 1.591(4) . ?
O2 P1 1.601(4) . ?
O3 P1 1.486(4) . ?
O3 Ca1 2.407(3) . ?
O3 Ca2 2.424(4) . ?
O4 P2 1.580(3) . ?
O4 P4 1.616(3) 1_545 ?
O5 P2 1.494(3) . ?
O5 Ca1 2.384(3) 2_554 ?
O5 Ca2 2.397(3) 2_554 ?
O6 P2 1.495(3) . ?
O6 Ca2 2.396(3) 3_545 ?
O6 Ca1 2.449(3) . ?
O7 P3 1.488(4) . ?
O7 Ca2 2.428(4) . ?
O7 Ca1 2.605(4) . ?
O8 P3 1.488(4) . ?
O8 Ca1 2.331(4) 2_554 ?
O8 Ca2 2.688(4) 4_554 ?
O9 P1 1.595(3) 3 ?
O9 P3 1.601(3) . ?
O10 P3 1.598(4) . ?
O10 P4 1.607(4) . ?
O11 P4 1.472(4) . ?
O11 Ca2 2.305(4) 4_554 ?
O12 P4 1.487(3) . ?
O12 Ca2 2.457(3) 2_564 ?
O12 Ca1 2.496(3) 4_454 ?
P1 O9 1.595(3) 3_445 ?
P4 O4 1.616(3) 1_565 ?
Ca1 O1 2.317(4) 3 ?
Ca1 O8 2.331(4) 2 ?
Ca1 O5 2.384(3) 2 ?
Ca1 O12 2.496(3) 4 ?
Ca2 O11 2.305(4) 4_455 ?
Ca2 O6 2.396(3) 3_455 ?
Ca2 O5 2.397(3) 2 ?
Ca2 O12 2.457(3) 2_565 ?
Ca2 O8 2.688(4) 4_455 ?
