Crystal Structure of Li2B12H12: a Possible Intermediate Species in the Decomposition of LiBH4
Jae-Hyuk Her; Muhammed Yousufuddin; Wei Zhou; Satish S. Jalisatgi; James G. Kulleck; Jason A. Zan; Son-Jong Hwang; Robert C. Bowman; Terrence J. Udovic; Inorganic Chemistry 47 (2008) 9757–9759; doi:10.1021/ic801345h

data_4306523
_publ_contact_author_address
; 
National Institute of Standards and Technology Center for Neutron Research
100 Bureau Drive, Stop 6102
Gaithersburg, MD 20899-6102
USA
;
_publ_contact_author_email       jhher@nist.gov
_publ_contact_author_name        'Jae-Hyuk Her'
_publ_section_title
;
Crystal Structure of Li2B12H12: a Possible Intermediate Species in the
Decomposition of LiBH4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9757
_journal_page_last               9759
_journal_paper_doi               10.1021/ic801345h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'H12 B12 Li2'
_chemical_formula_structural     'H12 B12 Li2'
_chemical_formula_sum            'B12 H12 Li2'
_chemical_formula_weight         155.70
_chemical_name_systematic
;
Lithium dodecahydrododecaborate
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.57713(21)
_cell_length_b                   9.57713(21)
_cell_length_c                   9.57713(21)
_cell_measurement_temperature    293
_cell_volume                     878.43(3)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       Rigaku
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      293
_diffrn_detector                 'scintillation counter with Ni filiter'
_diffrn_measurement_device_type  'Rigaku Ultra III diffractometer'
_diffrn_radiation_monochromator  None
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54059
_diffrn_source                   'sealed tube'
_diffrn_source_target            Cu
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       Li2B12H12-profile
_pd_char_colour                  white
_pd_instr_location
;
National Institute of Standards and Technology Center for Neutron Research
;
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        100.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        1801
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        100.0
_pd_proc_2theta_range_min        10.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Chebyshev polynomial with 10 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function in TOPAS-Academic.
;
_pd_proc_ls_prof_R_factor        0.041
_pd_proc_ls_prof_wR_expected     0.043
_pd_proc_ls_prof_wR_factor       0.054
_pd_proc_wavelength              1.54059
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     38
_refine_ls_R_I_factor            0.013
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic801345h_si_002.cif
_cod_data_source_block           Li2B12H12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_space_group_crystal_system' value 'Cubic' changed to 'cubic' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        878.428(57)
_cod_original_formula_sum        'H12 B12 Li2'
_cod_database_code               4306523