#------------------------------------------------------------------------------
#$Date: 2019-11-05 11:21:32 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701571.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_7701571
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         79.59
_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
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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
H1 0.70166 0.56528 -0.6023 0.057(7) 0.08333 Uiso H
B1 0.56720 0.56720 0.50000 0.256(3) 0.25000 Uiso B
H2 0.55698 0.72543 0.52943 0.057(7) 0.08333 Uiso H
K 0.00000 0.00000 0.00000 0.2414(18) 1 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
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
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
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
