Theoretical and experimental studies of substitution of cadmium into hydroxyapatite.
Terra, J.; Gonzalez, G. B.; Rossi, A. M.; Eon, J. G.; Ellis, D. E.; Physical chemistry chemical physics : PCCP 12 (2010) 15490–15500; doi:10.1039/c0cp01032d

data_7212905
_publ_section_title
;
 Theoretical and experimental studies of substitution of cadmium into
 hydroxyapatite.
;
_journal_issue                   47
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15490
_journal_page_last               15500
_journal_paper_doi               10.1039/c0cp01032d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'Ca9.80 Cd0.20 O26 P6'
_chemical_formula_structural     'Ca9.803 Cd0.197 (P O4)6 (O H)2'
_chemical_formula_sum            'Ca9.8 Cd0.2 O26 P6'
_chemical_formula_weight         1016.86
_chemical_name_systematic        ' ?'
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            1
_cell_length_a                   9.432573(222)
_cell_length_b                   9.432573(222)
_cell_length_c                   6.883337(169)
_cell_measurement_temperature    298
_cell_volume                     530.38(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector                 ' area detector'
_diffrn_detector_type            ' MAR345 '
_diffrn_measurement_device_type  'Goniometer in transmission geometry'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.13846
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    3.1837
_pd_char_colour                  ' white '
_pd_instr_location
;
ID15, ESRF
;
_pd_meas_2theta_range_inc        0.011362
_pd_meas_2theta_range_max        13.04671
_pd_meas_2theta_range_min        0.01155
_pd_meas_number_of_points        1150
_pd_proc_2theta_range_inc        0.011362
_pd_proc_2theta_range_max        13.0377
_pd_proc_2theta_range_min        0.0025
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.7604
_pd_proc_ls_prof_wR_expected     1.8518
_pd_proc_ls_prof_wR_factor       2.2944
_pd_proc_wavelength              0.138457
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_refine_diff_density_max         3.4
_refine_diff_density_min         0
_refine_ls_goodness_of_fit_all   1.1198
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     60
_refine_ls_number_reflns         902
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.9171
_refine_ls_shift/su_max          0.01
_cod_data_source_file            c0cp01032d.txt
_cod_data_source_block           HACd
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        530.384(22)
_cod_original_sg_symbol_H-M      'P 63/M'
_cod_original_formula_sum        'Ca9.80 Cd0.20 O26 P6'
_cod_database_code               7212905