Li2B12H12·7NH3: a new ammine complex for ammonia storage or indirect hydrogen storage
Huang, Zhenguo; Gallucci, Judith; Chen, Xuenian; Yisgedu, Teshome; Lingam, Hima Kumar; Shore, Sheldon G.; Zhao, Ji-Cheng; Journal of Materials Chemistry 20 (2010) 2743–; doi:10.1039/b923829h

data_7212279
_publ_section_title
;
 Li2B12H12&#x00B7;7NH3: a new ammine complex for ammonia storage or
 indirect hydrogen storage
;
_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2743
_journal_paper_doi               10.1039/b923829h
_journal_volume                  20
_journal_year                    2010
_chemical_formula_moiety         'B12 H12, 7(H3 N), 2(Li)'
_chemical_formula_sum            'B12 H33 Li2 N7'
_chemical_formula_weight         274.93
_chemical_name_common            'ammoniated lithium dodecahydrododecaborates'
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3050(17)
_cell_length_b                   14.729(3)
_cell_length_c                   15.728(3)
_cell_measurement_reflns_used    4143
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.26
_cell_volume                     1900.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'PHI SCANS & OMEGA 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7869
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.9809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL SCALEPACK (OTWINOWSKI & MINOR, 1997)'
_exptl_crystal_density_diffrn    0.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         7869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0827P)^2^+0.0495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                3835
_reflns_number_total             7869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923829h.txt
_cod_data_source_block           hklf5
_cod_original_cell_volume        1900.7(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7212279