#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/55/4335568.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_4335568
loop_
_publ_author_name
'Rénald David'
'Houria Kabbour'
'Alain Pautrat'
'Olivier Mentré'
_publ_contact_author_address
;
UCCS, UMR CNRS 8181
Ecole de Chimie de Lille (bat C7)
Villeneuve d'Ascq
France
;
_publ_contact_author_email       olivier.mentre@ensc-lille.fr
_publ_contact_author_fax         0033320436814
_publ_contact_author_name        'Dr Olivier Mentre'
_publ_contact_author_phone       0033320337721
_publ_section_title
;
 Puzzling Polymorphism of Layered Ba(CoPO4)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8732
_journal_page_last               8737
_journal_paper_doi               10.1021/ic4009027
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba Co2 O8 P2'
_chemical_formula_weight         445.1
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            1
_cell_length_a                   5.22264(4)
_cell_length_b                   5.22264(4)
_cell_length_c                   8.26062(10)
_cell_volume                     195.130(3)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           x-ray
_pd_meas_2theta_range_inc        0.022310
_pd_meas_2theta_range_max        109.97111
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        4482
_pd_proc_2theta_range_inc        0.022310
_pd_proc_2theta_range_max        109.8505
_pd_proc_2theta_range_min        9.8794
_pd_proc_ls_prof_R_factor        0.9962
_pd_proc_ls_prof_wR_expected     0.9610
_pd_proc_ls_prof_wR_factor       1.4405
_pd_proc_wavelength              1.540600
_refine_ls_number_parameters     10
_refine_ls_number_reflns         376
_refine_ls_number_restraints     3
_refine_ls_R_I_factor            8.1130
_cod_data_source_file            ic4009027_si_002.cif
_cod_data_source_block           phase1
_cod_original_formula_sum        'Ba1 Co2 O8 P2'
_cod_database_code               4335568
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       38.6510
_pd_proc_ls_prof_cwr_factor      13.6682
_pd_proc_ls_prof_cwr_expected    9.1184
_pd_proc_ls_prof_chi2            2.2469
_pd_proc_ls_prof_echi2           2.2469
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ba 0.00000 0.00000 0.00000 0.00000 1.00000 Uiso BA
Co 0.33333 0.66667 0.6528(3) 0.00000 1.00000 Uiso CO
P 0.33333 0.66667 0.2551(4) 0.00000 1.00000 Uiso P
O1 0.4366(6) 0.9731(6) 0.2290(5) 0.00000 1.00000 Uiso O
O2 0.33333 0.66667 0.4302(6) 0.00000 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ba 20.33610 3.21600 19.29700 0.27560 10.88800 20.20730 2.69590 167.20200
2.77310 -1.33400 8.46000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
co 12.28410 4.27910 7.34090 0.27840 4.00340 13.53590 2.34880 71.16920 1.01180
-2.46400 3.60800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p 6.43450 1.90670 4.17910 27.15700 1.78000 0.52600 1.49080 68.16450 1.11490
0.28300 0.43400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
