#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300274
loop_
_publ_author_name
'Veselinovi\'c, Ljiljana'
'Karanovi\'c, Ljiljana'
'Stojanovi\'c, Zoran'
'Bra\<cko, Ines'
'Markovi\'c, Smilja'
'Ignjatovi\'c, Nenad'
'Uskokovi\'c, Dragan'
_publ_section_title
;
 Crystal structure of cobalt-substituted calcium hydroxyapatite
 nanopowders prepared by hydrothermal processing
;
_journal_coeditor_code           KS5226
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              320
_journal_page_last               327
_journal_volume                  43
_journal_year                    2010
_chemical_formula_structural     Ca9.57Co0.43(PO4)6(OH)2
_chemical_name_common            'Calcium Tris(phosphate(V)) Hydroxide'
_chemical_name_systematic
;
 cobalt exchanged hydroxyapatite
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_b                   9.4170(3)
_cell_length_c                   6.8670(2)
_cell_measurement_temperature    293(2)
_cell_volume                     527.38(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Philips 1050'
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        8
_pd_meas_number_of_points        5096
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_min        8
_pd_proc_ls_background_function  'square polynomial for each range'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        9.4238
_pd_proc_ls_prof_wR_expected     15.3463
_pd_proc_ls_prof_wR_factor       12.0244
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     28
_refine_ls_number_reflns         547
_refine_ls_number_restraints     4
_[local]_cod_data_source_file    ks5226.cif
_[local]_cod_data_source_block   Co5HAp
_[local]_cod_cif_authors_sg_H-M  'P 63/M'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_database_code               2300274
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z+1/2
y,-x+y,-z
x,y,-z+1/2
x-y,x,-z
-y,x-y,-z+1/2
loop_
_atom_site_type_symbol
_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_occupancy
Ca Ca1 0.33330 0.66670 0.00225 0.01900 Uiso 0.98659
Co Co1 0.33330 0.66670 0.00225 0.01900 Uiso 0.01341
Ca Ca2 0.24490 0.99335 0.25000 0.01900 Uiso 0.965(3)
Co Co2 0.24490 0.99335 0.25000 0.01900 Uiso 0.035
P P 0.39666 0.36968 0.25000 0.01900 Uiso 1.0
O O1 0.32952 0.48825 0.25000 0.01900 Uiso 1.0
O O2 0.58479 0.46372 0.25000 0.01900 Uiso 1.0
O O3 0.34411 0.26013 0.06854 0.01900 Uiso 1.0
O O4 0.00000 0.00000 0.17779 0.01900 Uiso 0.5
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca 0.34100 1.28600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
Co -2.46400 3.60800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
P 0.28300 0.43400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
O 0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

_[local]_cod_depositor_comments
;
Luca Lutterotti, 10/5/2013

Problem with occupancy exceeding 1. We re-normalize everything to 1 for the maximum.

;
_journal_paper_doi 10.1107/S0021889809051395