Probing the structure, stability and hydrogen storage properties of calcium dodecahydro-closo-dodecaborate
Stavila, Vitalie; Her, Jae-Hyuk; Zhou, Wei; Hwang, Son-Jong; Kim, Chul; Ottley, Leigh Anna M.; Udovic, Terrence J.; Journal of Solid State Chemistry 183 (2010) 1133–1140; doi:10.1016/j.jssc.2010.03.026

data_1563589
_publ_section_title
;
 Probing the structure, stability and hydrogen storage properties of
 calcium dodecahydro-closo-dodecaborate
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1133
_journal_page_last               1140
_journal_paper_doi               10.1016/j.jssc.2010.03.026
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'H18 B12 Ca O3'
_chemical_formula_structural     'H18 B12 Ca O3'
_chemical_formula_sum            'B12 Ca H18 O3'
_chemical_formula_weight         235.94
_chemical_name_systematic
;
Trihydrated calcium dodecahydro-closo-dodecaborate
;
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.2302(29)
_cell_length_b                   11.2302(29)
_cell_length_c                   16.5875(40)
_cell_measurement_temperature    293
_cell_volume                     1811.7(8)
_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 Ultima 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_char_colour                  white
_pd_instr_location
;
National Institute of Standards and Technology Center for Neutron Research
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        100.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        9001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_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 9 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        0.053
_pd_proc_ls_prof_wR_expected     0.066
_pd_proc_ls_prof_wR_factor       0.069
_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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     28
_refine_ls_R_I_factor            0.011
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            JSSC-2010-183-1133.cif
_cod_data_source_block           CaB12H12_3H2O
_cod_original_cell_volume        1811.7(10)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1563589