Hydrothermal synthesis and structures of the novel niobium phosphates Ba2[NbOF(PO4)2] and Ba3[Nb3O3F(PO4)4(HPO4)](H2O)7
Wang, Xiqu; Liu, Lumei; Jacobson, Allan J.; Journal of Materials Chemistry 12 (2002) 1824–; doi:10.1039/b201701f

data_7204373
_publ_section_title
;
 Hydrothermal synthesis and structures of the novel niobium phosphates
 Ba2[NbOF(PO4)2] and Ba3[Nb3O3F(PO4)4(HPO4)](H2O)7
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1824
_journal_paper_doi               10.1039/b201701f
_journal_volume                  12
_journal_year                    2002
_chemical_formula_moiety         Ba2[NbOF(PO4)2]
_chemical_formula_sum            'Ba2 F Nb O9 P2'
_chemical_formula_weight         592.53
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.087(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0570(7)
_cell_length_b                   7.1618(8)
_cell_length_c                   9.0246(9)
_cell_measurement_temperature    496(2)
_cell_volume                     456.03(8)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      496(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART/CCD'
_diffrn_measurement_method       'narrow frame'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2235
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    10.172
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0044(4)
_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   1.224
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0186
_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^+2.6931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                769
_reflns_number_total             779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201701f.txt
_cod_data_source_block           Ba2[NbOF(PO4)2]
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7204373