Lithium and sodium yttrium orthosilicate oxyapatite, LiY~9~(SiO~4~)~6~O~2~ and NaY~9~(SiO~4~)~6~O~2~, at both 100K and near room temperature
Redhammer, Günther R.; Roth, G.; Acta Crystallographica Section C 59 (2003) i120–i124; doi:10.1107/S0108270103023321

data_2013658
_publ_section_title
;
 Lithium and sodium yttrium orthosilicate oxyapatite,
 LiY~9~(SiO~4~)~6~O~2~ and NaY~9~(SiO~4~)~6~O~2~, at both 100K and near
 room temperature
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i120
_journal_page_last               i124
_journal_paper_doi               10.1107/S0108270103023321
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Na Y9 (Si O4)6 O2'
_chemical_formula_moiety         'Na1 O26 Si6 Y9'
_chemical_formula_sum            'Na O26 Si6 Y9'
_chemical_formula_weight         1407.72
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.3386(10)
_cell_length_b                   9.3386(10)
_cell_length_c                   6.7589(8)
_cell_measurement_reflns_used    4465
_cell_measurement_temperature    270.0(10)
_cell_measurement_theta_max      32.30
_cell_measurement_theta_min      3.10
_cell_volume                     510.47(10)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'Diamond 2.0 (Brandenburg & Berndt 1999)'
_computing_publication_material  'WinGX v1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      270.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0871
_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       -9
_diffrn_reflns_number            5619
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.765
_exptl_absorpt_correction_T_max  0.079
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'via equivalents using Stoe X-SHAPE and X-RED (Stoe & Cie, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.871
_refine_ls_extinction_coef       0.0124(11)
_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   1.203
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+2.1558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                402
_reflns_number_total             460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ln1182.cif
_cod_data_source_block           NaY270K
_cod_original_sg_symbol_H-M      P63/m
_cod_original_formula_sum        'Na1 O26 Si6 Y9'
_cod_database_code               2013658
_cod_database_fobs_code          2013658