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_7701573
_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           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.42563(15)
_cell_length_b                   8.08086(15)
_cell_length_c                   8.19595(8)
_cell_measurement_temperature    298
_cell_volume                     491.802(14)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_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        40.0051
_pd_proc_2theta_range_min        3.0295
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.1154
_pd_proc_ls_prof_wR_expected     0.7758
_pd_proc_ls_prof_wR_factor       2.7439
_pd_proc_wavelength              0.708480
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   12.5098
_refine_ls_number_parameters     43
_refine_ls_number_reflns         221
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.8209
_cod_data_source_file            c9dt00742c2.cif
_cod_data_source_block           Alpha_prime_KB3H8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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               7701573
_pd_proc_ls_prof_cr_factor       16.3986
_pd_proc_ls_prof_cwr_factor      15.3990
_pd_proc_ls_prof_cwr_expected    4.3538
_pd_proc_ls_prof_chi2            12.5098
_pd_proc_ls_prof_echi2           12.5098