A new hydrated ammonium hydroxyborate, (NH~4~)~2~[B~10~O~14~(OH)~4~]·H~2~O
Lin-Yan Li; Guo-Bao Li; Ming Xiong; Ying-Xia Wang; Jian-Hua Lin; Acta Crystallographica Section C 59 (2003) i115–i116; doi:10.1107/S0108270103021152

data_2013634
_publ_section_title
;
 A new hydrated ammonium hydroxyborate,
 (NH~4~)~2~[B~10~O~14~(OH)~4~]&#x00B7;H~2~O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i115
_journal_page_last               i116
_journal_paper_doi               10.1107/S0108270103021152
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          (NH4)2[B10O14(OH)4],H2O
_chemical_formula_moiety         'H4 B10 O18, 2(H4 N), H2 O'
_chemical_formula_sum            'B10 H14 N2 O19'
_chemical_formula_weight         454.23
_chemical_name_systematic
;
 diammonium tetrahydroxodecaborate monohydrate
;
_space_group_IT_number           2
_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
_cell_angle_alpha                99.46(3)
_cell_angle_beta                 105.89(3)
_cell_angle_gamma                91.54(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6207(15)
_cell_length_b                   9.2328(18)
_cell_length_c                   11.926(2)
_cell_measurement_reflns_used    4431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.02
_cell_measurement_theta_min      2.79
_cell_volume                     793.8(3)
_computing_cell_refinement       SMART
_computing_data_collection
;
SMART (Bruker, 1997)
;
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and ViewerLite4.2 (Accelrys, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15X15microns
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7470
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.02
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.077P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                4462
_reflns_number_total             5466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2013634
_cod_database_fobs_code          2013634