#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/10/2201013.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_2201013
loop_
_publ_author_name
'El Bali, Brahim'
'Bolte, Michael '
_publ_section_title
;
Rerefinement of cobalt diphosphate against new intensity data
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i32
_journal_page_last               i33
_journal_paper_doi               10.1107/S1600536802005342
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Co2 P2 O7'
_chemical_formula_structural     'Co2 P2 O7'
_chemical_formula_sum            'Co2 O7 P2'
_chemical_formula_weight         291.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.600(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0022(9)
_cell_length_b                   8.3634(11)
_cell_length_c                   9.0114(12)
_cell_measurement_temperature    173(2)
_cell_volume                     483.59(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    4.008
_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      'P 21/c'
_cod_database_code               2201013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.23247(3) 0.92882(3) 0.10884(2) 0.00799(8) Uani d . 1 . . Co
Co2 0.69933(3) 0.44157(2) 0.82475(2) 0.00860(8) Uani d . 1 . . Co
P1 0.94042(6) 0.76797(4) 0.75824(4) 0.00746(9) Uani d . 1 . . P
P2 0.53170(5) 0.77429(4) 0.46771(4) 0.00713(9) Uani d . 1 . . P
O1 0.74908(16) 0.82989(14) 0.60005(12) 0.0110(2) Uani d . 1 . . O
O2 0.37848(17) 0.76488(13) 0.54938(13) 0.0096(2) Uani d . 1 . . O
O3 1.11902(16) 0.75915(12) 0.70267(13) 0.0093(2) Uani d . 1 . . O
O4 0.97662(17) 0.90145(13) 0.88165(13) 0.0095(2) Uani d . 1 . . O
O5 0.88706(18) 0.61064(14) 0.81112(14) 0.0126(2) Uani d . 1 . . O
O6 0.48086(17) 0.90934(13) 0.34431(13) 0.0092(2) Uani d . 1 . . O
O7 0.55344(17) 0.61280(14) 0.39749(13) 0.0097(2) Uani d . 1 . . O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O4 3_676 2.0655(11) y
Co1 O3 4_475 2.0869(11) y
Co1 O2 4_575 2.0966(11) y
Co1 O4 1_454 2.1253(12) y
Co1 O6 . 2.1445(11) y
Co1 O7 2_655 2.1649(12) y
Co2 O5 . 1.9677(12) y
Co2 O6 4_576 2.0352(11) y
Co2 O3 2_746 2.0636(11) y
Co2 O2 2_646 2.0643(11) y
Co2 O7 3_666 2.1242(11) y
P1 O5 . 1.4968(12) y
P1 O4 . 1.5237(12) y
P1 O3 . 1.5237(12) y
P1 O1 . 1.6019(11) y
P2 O6 . 1.5239(11) y
P2 O7 . 1.5248(12) y
P2 O2 . 1.5268(11) y
P2 O1 . 1.5817(11) y
O2 Co2 2_656 2.0643(11) ?
O2 Co1 4_576 2.0965(11) ?
O3 Co2 2_756 2.0636(11) ?
O3 Co1 4_676 2.0869(11) ?
O4 Co1 3_676 2.0655(11) ?
O4 Co1 1_656 2.1253(11) ?
O6 Co2 4_575 2.0352(11) ?
O7 Co2 3_666 2.1242(11) ?
O7 Co1 2_645 2.1649(12) ?
