#------------------------------------------------------------------------------
#$Date: 2019-11-05 11:21:32 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701573.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_7701573
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           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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x,y,z
x,-y,z+1/2
x,y,-z+1/2
x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2
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 0.86181 0.6605(3) 0.58919 0.06333 1.00000 Uiso H
H2 0.00000 0.8644(3) 0.57686 0.06333 1.00000 Uiso H
B1 0.00000 0.7213(3) 0.64039 0.03744 1.00000 Uiso B
H3 0.86307 0.9920(3) 0.75000 0.06333 1.00000 Uiso H
K1 0.00000 0.33002(14) 0.75000 0.06637 1.00000 Uiso K
B2 0.00000 0.9107(3) 0.75000 0.13295 1.00000 Uiso B
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
