Butylammonium tetrahydroxopentaborate
Chun-Yang Pan; Guo-Ming Wang; Shou-Tian Zheng; Guo-Yu Yang; Acta Crystallographica, Section E 63 (2007) i45–i47; doi:10.1107/S1600536807001961

data_2212040
_publ_section_title
;
Butylammonium tetrahydroxopentaborate
;
_journal_coeditor_code           BI2144
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i45
_journal_page_last               i47
_journal_paper_doi               10.1107/S1600536807001961
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H12 N +, B5 H4 O10 -'
_chemical_formula_moiety         'C4 H12 N +, B5 H4 O10 -'
_chemical_formula_sum            'C4 H16 B5 N O10'
_chemical_formula_weight         292.23
_chemical_name_systematic
;
butylammonium
1,3,5,7,9,11-hexaoxa-2,4,8,10-tetrabora-6-boroniaspiro[5.5]undecane-
2,4,8,10-tetraol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.956(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4025(3)
_cell_length_b                   13.6395(5)
_cell_length_c                   10.5395(4)
_cell_measurement_reflns_used    2750
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      3.22
_cell_volume                     1350.85(8)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9341
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2750
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0651P)^2^+0.8653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2274
_reflns_number_total             2750
_reflns_threshold_expression     I>2\(I)
_cod_data_source_file            bi2144.cif
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212040