#------------------------------------------------------------------------------
#$Date: 2022-09-20 11:32:02 +0300 (Tue, 20 Sep 2022) $
#$Revision: 277994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/94/1559474.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_1559474
loop_
_publ_author_name
'Grinderslev, Jakob B.'
'Amdisen, Mads B.'
'Jensen, Torben R.'
_publ_section_title
;
 Synthesis, Crystal Structures and Thermal Properties of Ammine Barium
 Borohydrides
;
_journal_issue                   10
_journal_name_full               Inorganics
_journal_page_first              57
_journal_paper_doi               10.3390/inorganics8100057
_journal_volume                  8
_journal_year                    2020
_chemical_formula_analytical     Ba(BH4)2(NH3)
_chemical_formula_iupac          Ba(BH4)2(NH3)
_chemical_formula_moiety         Ba(BH4)2(NH3)
_chemical_formula_structural     Ba(BH4)2(NH3)
_chemical_formula_sum            'B2 Ba H11 N'
_chemical_formula_weight         184.05
_chemical_name_common            Monoammine_barium_borohydride
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2020-08-31 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.08626(8)
_cell_length_b                   9.37609(16)
_cell_length_c                   12.9631(2)
_cell_measurement_temperature    368
_cell_volume                     618.200(17)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      368
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_type           Synchrotron
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.008767
_pd_meas_2theta_range_max        29.42473
_pd_meas_2theta_range_min        0.05697
_pd_meas_number_of_points        3352
_pd_proc_2theta_range_inc        0.008767
_pd_proc_2theta_range_max        29.4195
_pd_proc_2theta_range_min        0.0518
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.0097
_pd_proc_ls_prof_wR_expected     0.1097
_pd_proc_ls_prof_wR_factor       4.1936
_pd_proc_wavelength              0.712900
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1528.1370
_refine_ls_number_parameters     73
_refine_ls_number_reflns         183
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.0385
_cod_data_source_file            Ba(BH4)2-1NH3.cif
_cod_data_source_block           Ba(BH4)2-NH3
_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/MDPI/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 7556 2019-12-06 15:28:31Z antanas 

2022-09-17
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            2
_cod_original_cell_volume        618.203(18)
_cod_original_formula_sum        BaNB2H11
_cod_database_code               1559474
_pd_proc_ls_prof_cr_factor       6.8299
_pd_proc_ls_prof_cwr_factor      7.8156
_pd_proc_ls_prof_cwr_expected    0.2045
_pd_proc_ls_prof_chi2            1460.9038
_pd_proc_ls_prof_echi2           1528.1370
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,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
Ba 0.2483(19) 0.18041(13) 0.33599(9) 0.00633 1.00000 Uiso Ba
B1 0.23023 0.58614 0.02312 0.00633 1.00000 Uiso B
H1 0.22819 0.71499 0.03706 0.00633 1.00000 Uiso H
H2 0.14386 0.55962 -0.06268 0.00633 1.00000 Uiso H
H3 0.45568 0.54191 0.02993 0.00633 1.00000 Uiso H
H4 0.09330 0.52814 0.08830 0.00633 1.00000 Uiso H
B2 0.78280 0.63237 0.73471 0.00633 1.00000 Uiso B
H5 0.64824 0.53245 0.76418 0.00633 1.00000 Uiso H
H6 0.75257 0.64862 0.64196 0.00633 1.00000 Uiso H
H7 0.71616 0.74087 0.78002 0.00633 1.00000 Uiso H
H8 1.01416 0.60747 0.75284 0.00633 1.00000 Uiso H
N1 0.31141 0.18851 0.11981 0.00633 1.00000 Uiso N
H9 0.19616 0.10312 0.10947 0.00633 1.00000 Uiso H
H10 0.48462 0.17223 0.08504 0.00633 1.00000 Uiso H
H11 0.22436 0.27463 0.08931 0.00633 1.00000 Uiso H
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
ba 20.33610 3.21600 19.29700 0.27560 10.88800 20.20730 2.69590 167.20200
2.77310 -0.61300 2.28200
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
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
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.00400 0.00300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
