Crystal chemical characteristics of ellestadite-type apatite: implications for toxic metal immobilization.
Fang, Y. N.; Ritter, Clemens; White, T. J.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16031–16043; doi:10.1039/c4dt02088j

data_7032211
_publ_section_title
;
 Crystal chemical characteristics of ellestadite-type apatite:
 implications for toxic metal immobilization.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16031
_journal_page_last               16043
_journal_paper_doi               10.1039/c4dt02088j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'Ca10 Cl2 O24 P5.46 S0.27 Si0.27'
_chemical_formula_weight         1041.02
_chemical_name_common            ellestadite
_chemical_name_systematic
;
ellestadite
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.62986(22)
_cell_length_b                   9.62986(22)
_cell_length_c                   6.78332(21)
_cell_measurement_reflns_used    584
_cell_measurement_temperature    298
_cell_volume                     544.77(2)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_molecular_graphics    'Diamond 3.2 (K. Brandenburg, 2011)'
_computing_publication_material  'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_ambient_temperature      298
_diffrn_detector                 '3He detector'
_diffrn_measurement_device_type  'ILL high resolution D1A diffractometer'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.38994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.17
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             229.02
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        150
_pd_meas_2theta_range_min        0
_pd_meas_number_of_points        3667
_pd_meas_scan_method             fixed
_pd_prep_pressure                101.325
_pd_prep_temperature             1223
_pd_proc_2theta_range_max        150
_pd_proc_2theta_range_min        10
_pd_proc_info_excluded_regions
'0.0 to 10 degrees unreliable due to background'
_pd_proc_ls_prof_R_factor        0.040
_pd_proc_ls_prof_wR_factor       0.052
_pd_proc_wavelength              1.38994
_pd_spec_mounting                ' packed powder in vanadium can'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.67
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     33
_refine_ls_number_restraints     1
_refine_ls_R_I_factor            0.022
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c4dt02088j2.cif
_cod_data_source_block           Ca10(SiO4)0.27(PO4)5.46(SO4)0.27Cl2
_cod_depositor_comments
'Adding full bibliography for 7032207--7032212.cif.'
_cod_original_cell_volume        544.770(30)
_cod_database_code               7032211