(NH~4~)[B~3~PO~6~(OH)~3~].0.5H~2~O
Liu, Wei; Zhao, Jingtai; Acta Crystallographica, Section E 63 (2007) i85–i85; doi:10.1107/S1600536807046193

data_2216153
_publ_section_title
;
(NH~4~)[B~3~PO~6~(OH)~3~].0.5H~2~O
;
_journal_coeditor_code           WM2143
_journal_issue                   11
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i85
_journal_page_last               i85
_journal_paper_doi               10.1107/S1600536807046193
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(N H4) [B3 P O6 (O H)3], 0.5H2 O'
_chemical_formula_moiety         'H4 N +, B3 H3 O9 P -, 0.5(H2 O)'
_chemical_formula_sum            'B3 H8 N O9.5 P'
_chemical_formula_weight         237.48
_chemical_name_systematic
;
ammonium catena-[monoboro-mono-dihydrogendiborate-monohydrogenphosphate]
hemihydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.532(9)
_cell_angle_beta                 85.369(9)
_cell_angle_gamma                83.641(8)
_cell_formula_units_Z            2
_cell_length_a                   4.3665(2)
_cell_length_b                   9.3680(4)
_cell_length_c                   10.8267(8)
_cell_measurement_reflns_used    2516
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      5
_cell_volume                     434.41(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6501
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.3672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                1788
_reflns_number_total             1996
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2143.cif
_cod_original_formula_sum        'B3 H8 N1 O9.5 P1'
_cod_database_code               2216153