Cyclohexyldimethylammonium tetrahydroxypentaborate
Li, Hui; Wang, Guo-Ming; Xue, Shu-Yun; Liang, Qiang; Acta Crystallographica Section E 64 (2008) m1269–m1270; doi:10.1107/S1600536808028869

data_2219661
_publ_section_title
;
 Cyclohexyldimethylammonium tetrahydroxypentaborate
;
_journal_coeditor_code           MG2056
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1269
_journal_page_last               m1270
_journal_paper_doi               10.1107/S1600536808028869
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H18 N+, B5 H4 O10-'
_chemical_formula_moiety         'C8 H18 N 1+, B5 H4 O10 1-'
_chemical_formula_sum            'C8 H22 B5 N O10'
_chemical_formula_weight         346.32
_chemical_name_systematic
;
Cyclohexyldimethylammonium tetrahydroxypentaborate
;
_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                74.591(3)
_cell_angle_beta                 74.442(2)
_cell_angle_gamma                82.190(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6971(4)
_cell_length_b                   9.8990(2)
_cell_length_c                   10.2300(3)
_cell_measurement_reflns_used    6623
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.14
_cell_volume                     815.98(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
'Bruker SMART APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6623
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.292
_refine_ls_extinction_coef       0.058(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0587P)^2^+0.0744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                2536
_reflns_number_total             3318
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2056.cif
_cod_data_source_block           I
_cod_database_code               2219661
_cod_database_fobs_code          2219661