#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7701572
loop_
_publ_author_name
'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.'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
B1 0.7712(5) 0.86021 0.2204(6) 0.00014 1.00000 Uiso B
H1 0.6015(5) 0.92403 0.3318(6) 0.06333 1.00000 Uiso H
H2 0.9512(5) 0.91247 0.3363(6) 0.06333 1.00000 Uiso H
H3 0.7329(5) 0.91359 0.0086(6) 0.06333 1.00000 Uiso H
B2 0.5512(5) 0.75000 0.3749(6) 0.10573 1.00000 Uiso B
H4 0.3456(5) 0.75000 0.2845(6) 0.06333 1.00000 Uiso H
H5 0.5730(5) 0.75000 0.6033(6) 0.06333 1.00000 Uiso H
K1 0.8653(3) 0.25000 0.2000(3) 0.05356 1.00000 Uiso K
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
b 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320
0.00000 0.00100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k 8.21860 12.79490 7.43980 0.77480 1.05190 213.18700 0.86590 41.68410 1.42280
0.17900 0.25000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342672
