An Addition to the Oxoacid Family: H2B12(OH)12
Stasko, Daniel J.; Perzynski, Kevin J.; Wasil, Mark A.; Brodbeck, Julia K.; Kirschbaum, Kristin; Kim, Yong Wah; Lind, Cora; Inorganic Chemistry 43 (2004) 3786–3788; doi:10.1021/ic049564k

data_4311167
_publ_section_title
;
 An Addition to the Oxoacid Family: H2B12(OH)12
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3786
_journal_page_last               3788
_journal_paper_doi               10.1021/ic049564k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'B12 H14 O12'
_chemical_formula_weight         335.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.143(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2370(5)
_cell_length_b                   8.2930(5)
_cell_length_c                   8.3553(4)
_cell_measurement_reflns_used    1067
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      2.5
_cell_volume                     570.74(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.675
_diffrn_measured_fraction_theta_max 0.675
_diffrn_measurement_device_type  'huber diffractometer '
_diffrn_measurement_method       phi-scan
_diffrn_radiation_monochromator  diamond
_diffrn_radiation_source         'beamline 15 ChemMat Cars at APS'
_diffrn_radiation_type           synchroton
_diffrn_radiation_wavelength     0.4959
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2428
_diffrn_reflns_theta_full        18.17
_diffrn_reflns_theta_max         18.17
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0577
_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^)+(0.1086P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                677
_reflns_number_total             807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049564ksi20040430_052637_2.cif
_cod_data_source_block           4kkcs
_cod_original_formula_sum        'H14 B12 O12'
_cod_database_code               4311167