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_7701572
_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         79.592
_chemical_name_common            Potassium_octahydridoborate
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_update_record
;
2019-04-10 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.6275(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   5.57318(11)
_cell_length_b                   8.12797(17)
_cell_length_c                   5.32299(10)
_cell_measurement_temperature    221
_cell_volume                     240.338(8)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      221
_diffrn_measurement_device_type  Mythen
_diffrn_radiation_type           synchrotron
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.003601
_pd_meas_2theta_range_max        39.99960
_pd_meas_2theta_range_min        3.02400
_pd_meas_number_of_points        10272
_pd_proc_2theta_range_inc        0.003601
_pd_proc_2theta_range_max        40.0096
_pd_proc_2theta_range_min        3.0340
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.5126
_pd_proc_ls_prof_wR_expected     0.7603
_pd_proc_ls_prof_wR_factor       4.0157
_pd_proc_wavelength              0.708480
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   27.8968
_refine_ls_number_parameters     53
_refine_ls_number_reflns         341
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.2618
_cod_data_source_file            c9dt00742c2.cif
_cod_data_source_block           Alpha_KB3H8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_formula_sum        KB3H8
_cod_database_code               7701572
_pd_proc_ls_prof_cr_factor       14.5628
_pd_proc_ls_prof_cwr_factor      18.5536
_pd_proc_ls_prof_cwr_expected    3.5128
_pd_proc_ls_prof_chi2            27.8968
_pd_proc_ls_prof_echi2           27.8968