Potassium octahydridotriborate: diverse polymorphism in a potential hydrogen storage material and potassium ion conductor.
Grinderslev, Jakob B.; Møller, Kasper T; Yan, Yigang; Chen, Xi-Meng; Li, Yongtao; Li, Hai-Wen; Zhou, Wei; Skibsted, Jørgen; Chen, Xuenian; Jensen, Torben R.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8872–8881; doi:10.1039/c9dt00742c

data_7701571
_publ_section_title
;
 Potassium octahydridotriborate: diverse polymorphism in a potential
 hydrogen storage material and potassium ion conductor.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8872
_journal_page_last               8881
_journal_paper_doi               10.1039/c9dt00742c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_analytical     KB3H8
_chemical_formula_iupac          KB3H8
_chemical_formula_moiety         KB3H8
_chemical_formula_structural     KB3H8
_chemical_formula_sum            'B3 H8 K'
_chemical_formula_weight         79.59
_chemical_name_common            PotassiumOctahydridoborate
_chemical_name_systematic        ' PotassiumOctahydridoborate'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_update_record
;
2019-01-27 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.0166(6)
_cell_length_b                   8.0166(6)
_cell_length_c                   8.0166(6)
_cell_measurement_temperature    323
_cell_volume                     515.19(7)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           synchrotron
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.008001
_pd_meas_2theta_range_max        40.00000
_pd_meas_2theta_range_min        2.13600
_pd_meas_number_of_points        4734
_pd_proc_2theta_range_inc        0.008001
_pd_proc_2theta_range_max        39.9922
_pd_proc_2theta_range_min        2.1282
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        0.9548
_pd_proc_ls_prof_wR_expected     0.5806
_pd_proc_ls_prof_wR_factor       1.3924
_pd_proc_wavelength              0.824598
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     32
_refine_ls_number_reflns         22
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.2147
_cod_data_source_file            c9dt00742c2.cif
_cod_data_source_block           Beta-KB3H8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        515.19(6)
_cod_original_formula_sum        KB3H8
_cod_database_code               7701571
_pd_proc_ls_prof_cr_factor       19.7843
_pd_proc_ls_prof_cwr_factor      9.4702
_pd_proc_ls_prof_cwr_expected    3.9490
_pd_proc_ls_prof_chi2            5.7510
_pd_proc_ls_prof_echi2           5.9904