Benzamidinium tetrahydropentaborate sesquihydrate
Portalone, Gustavo; Acta Crystallographica Section E 64 (2008) o1282–o1283; doi:10.1107/S1600536808017522

data_2218804
_publ_section_title
;
 Benzamidinium tetrahydropentaborate sesquihydrate
;
_journal_coeditor_code           RZ2220
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1282
_journal_page_last               o1283
_journal_paper_doi               10.1107/S1600536808017522
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C7 H9 N2 +, B5 H4 O10 -, 1.5H2 O'
_chemical_formula_moiety         'C7 H9 N2 +, B5 H4 O10 -, 1.5(H2 O)'
_chemical_formula_sum            'C7 H16 B5 N2 O11.5'
_chemical_formula_weight         366.27
_chemical_name_common
;
Benzamidinium tetrahydropentaborate sesquihydrate
;
_chemical_name_systematic
;benzamidinium
3,3',5,5'-tetrahydroxy-1,1'-spirobi[2,4,6-trioxa-1,3,5-triboracyclohexane](1-)
1.5-hydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.9475(11)
_cell_angle_beta                 85.4458(16)
_cell_angle_gamma                73.6979(13)
_cell_formula_units_Z            4
_cell_length_a                   8.22314(19)
_cell_length_b                   10.7814(2)
_cell_length_c                   19.1997(3)
_cell_measurement_reflns_used    36413
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.6081
_cell_measurement_theta_min      2.5648
_cell_volume                     1584.74(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            142668
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.98842
_exptl_absorpt_correction_T_min  0.97525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9063
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                5688
_reflns_number_total             9063
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2220.cif
_cod_data_source_block           I
_cod_database_code               2218804
_cod_database_fobs_code          2218804