Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight
García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco; Acta Crystallographica Section B 68 (2012) 467–479; doi:10.1107/S0108768112019520

data_2105262
_publ_section_title
;
 Cl--OH ion-exchanging process in chlorapatite
 (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) -- a deep insight
;
_journal_coeditor_code           ZB5021
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              467
_journal_page_last               479
_journal_paper_doi               10.1107/S0108768112019520
_journal_volume                  68
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '3(O4 P), Cl, 5(Ca)'
_chemical_formula_sum            'Ca5 Cl O12 P3'
_chemical_formula_weight         520.76
_chemical_name_common            chlorapatite
_chemical_name_systematic
;
chlorapatite
;
_space_group_IT_number           176
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-02-08T13:59:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.6434(2)
_cell_length_b                   9.6434(2)
_cell_length_c                   6.7643(2)
_cell_measurement_reflns_used    1997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.07
_cell_measurement_theta_min      7.75
_cell_measurement_wavelength     0.71073
_cell_volume                     544.77(2)
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11773
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.65375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.160(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.4799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.045
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                386
_reflns_number_total             399
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            zb5021.cif
_cod_data_source_block           e_room_prism
_cod_database_code               2105262