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_1563588
_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         'H12 B12 Ca'
_chemical_formula_structural     'H12 B12 Ca'
_chemical_formula_sum            'B12 Ca H12'
_chemical_formula_weight         181.89
_chemical_name_systematic
;
Calcium dodecahydro-closo-dodecaborate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.815(31)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2420(14)
_cell_length_b                   11.9707(25)
_cell_length_c                   10.7444(19)
_cell_measurement_temperature    293
_cell_volume                     931.4(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 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 12 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        0.071
_pd_proc_ls_prof_wR_expected     0.085
_pd_proc_ls_prof_wR_factor       0.092
_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   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     42
_refine_ls_R_I_factor            0.020
_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
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        931.45(31)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1563588