Single-crystal microtubes of a novel apatite-type compound, (Na2.5Bi2.5)(PO4)3(F,OH), with well-faceted hexagonal cross sections
Zhou, Yan; Huang, Ya-Xi; Pan, Yuanming; Mi, Jin-Xiao; CrystEngComm 11 (2009) 1863–; doi:10.1039/b900499h

data_7200897
_publ_section_title
;
 Single-crystal microtubes of a novel apatite-type compound,
 (Na2.5Bi2.5)(PO4)3(F,OH), with well-faceted hexagonal cross sections
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1863
_journal_paper_doi               10.1039/b900499h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_structural     '(Na2.5 Bi2.5 )(PO4 )3 (OH) '
_chemical_formula_sum            'Bi2.5 F0.1 H0.9 Na2.5 O12.9 P3'
_chemical_formula_weight         882.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.5049(3)
_cell_length_b                   9.5049(3)
_cell_length_c                   6.9484(6)
_cell_measurement_reflns_used    1656
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.47
_cell_volume                     543.64(5)
_computing_cell_refinement       'Oxford Diffraction (2005)'
_computing_data_collection       'Oxford Diffraction (2005)'
_computing_data_reduction        'Oxford Diffraction (2005)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1997-2004) & ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction CCD area-detector'
_diffrn_measurement_method       '326 images,\D\w=1\%, Exp time: 40 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1656
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    41.000
_exptl_absorpt_correction_T_max  0.4272
_exptl_absorpt_correction_T_min  0.0838
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Oxford Diffraction (2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism tube(internal hollow)'
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.385
_refine_diff_density_min         -2.543
_refine_diff_density_rms         0.444
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         907
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+17.4339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                608
_reflns_number_total             907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900499h.txt
_cod_data_source_block           mimove
_cod_original_sg_symbol_H-M      'P 63 '
_cod_original_formula_sum        'Bi2.5 F0.10 H0.90 Na2.5 O12.90 P3'
_cod_database_code               7200897