Open-Framework Borophosphates: (NH4)0.4Fe1.05(H2O)2[BP2O8]*0.6H2O and NH4Fe[BP2O8(OH)]
Huang, Ya-Xi; Schäfer, Gerd; Carrillo-Carbrera, Wilder; Cardoso, Raul; Schnelle, Walter; Zhao, Jing-Tai; Kniep, Rüdiger; Chemistry of Materials  (2001) –; doi:

data_4000104
_publ_section_title
;
 Open-Framework Borophosphates: (NH4)0.4Fe1.05(H2O)2[BP2O8]*0.6H2O and
 NH4Fe[BP2O8(OH)]
;
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_sum            'B Fe1.05 H0 N0.41 O10.59 P2'
_chemical_formula_weight         306.58
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.483(4)
_cell_length_b                   9.483(4)
_cell_length_c                   15.697(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1222.5(8)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16047
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.229
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal bipyramide'
_exptl_crystal_F_000             899
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2589
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                2348
_reflns_number_total             2589
_reflns_threshold_expression     >2sigma(I)
_cod_original_formula_sum        'H0 B Fe1.05 N0.41 O10.59 P2'
_cod_database_code               4000104