The crystal chemistry of the alkaline-earth apatites A10(PO4)6CuxOy(H)z (A = Ca, Sr and Ba)
Baikie, Tom; Ng, George M. H.; Madhavi, S.; Pramana, Stevin S.; Blake, Kevin; Elcombe, Margaret; White, T. J.; Dalton Transactions  (2009) 6722–6726; doi:10.1039/b906639j

data_7001906
_publ_section_title
;
 The crystal chemistry of the alkaline-earth apatites
 A10(PO4)6CuxOy(H)z (A = Ca, Sr and Ba)
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6722
_journal_page_last               6726
_journal_paper_doi               10.1039/b906639j
_journal_year                    2009
_chemical_formula_sum            'Ca10 Cu0.6 H0.8 O26 P6'
_chemical_formula_weight         1041.56
_chemical_name_common            'Alkaline-earth Apatite'
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.4262(1)
_cell_length_b                   9.4262(1)
_cell_length_c                   6.9003(1)
_cell_measurement_reflns_used    255
_cell_measurement_temperature    298
_cell_volume                     530.972(11)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       'Shimadzu XRD 6000'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_molecular_graphics
;ATOMS (Shape, 2004),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J. (2006)
;
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'He~3~ detector'
_diffrn_measurement_device_type  local
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.883
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_source_type              'HIFAR beamline HRPD'
_exptl_crystal_density_diffrn    3.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             37.1
_pd_meas_2theta_range_max        150.027
_pd_meas_2theta_range_min        0.027
_pd_meas_number_of_points        3001
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_max        150
_pd_proc_2theta_range_min        10
_pd_proc_info_excluded_regions
'0.027 to 10 degrees unreliable due to background'
_pd_proc_ls_prof_R_factor        0.0535
_pd_proc_ls_prof_wR_expected     0.1315
_pd_proc_ls_prof_wR_factor       0.0689
_pd_proc_wavelength              1.883
_pd_spec_mounting                'vanadium can with He exchange gas'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.52
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     37
_refine_ls_number_restraints     1
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b906639j.txt
_cod_data_source_block           Ca10(PO4)6Cu0.6O1.20(OH)0.80
_cod_original_cell_volume        530.97(1)
_cod_original_formula_sum        Ca10(PO4)6Cu0.6O1.20(OH)0.80
_cod_database_code               7001906