Cyclohexane-1,4-diammonium tetrahydroxotetraborate 2.5-hydrate
Chun-Yang Pan; Guo-Ming Wang; Shou-Tian Zheng; Guo-Yu Yang; Acta Crystallographica Section E 63 (2007) o1207–o1209; doi:10.1107/S1600536807005478

data_2212598
_publ_section_title
;
 Cyclohexane-1,4-diammonium tetrahydroxotetraborate 2.5-hydrate
;
_journal_coeditor_code           HK2187
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1207
_journal_page_last               o1209
_journal_paper_doi               10.1107/S1600536807005478
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H16 N2 2+, B4 H4 O9 2-, 2.5H2 O'
_chemical_formula_moiety         '(C6 H16 N2 2+), (B4 H4 O9 2-), 2.5(H2 O)'
_chemical_formula_sum            'C6 H25 B4 N4 O11.5'
_chemical_formula_weight         352.52
_chemical_name_systematic
;
Cyclohexane-1,4-diammonium tetrahydroxotetraborate 2.5-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                110.517(3)
_cell_angle_beta                 108.380(2)
_cell_angle_gamma                96.470(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3581(4)
_cell_length_b                   9.9625(5)
_cell_length_c                   10.8064(2)
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.41
_cell_volume                     774.13(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens SMART CCD area-dedector'
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5590
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0652P)^2^+0.4252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                2526
_reflns_number_total             3179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2187.cif
_cod_data_source_block           I
_cod_original_cell_volume        774.12(6)
_cod_database_code               2212598
_cod_database_fobs_code          2212598