#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:35:50 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/79/7047947.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_7047947
loop_
_publ_author_name
'Jørgensen, Mathias'
'Lee, Young-Su'
'Bjerring, Morten'
'Jepsen, Lars H.'
'Akbey, Ümit'
'Cho, Young Whan'
'Jensen, Torben R.'
_publ_section_title
;
 Disorder induced polymorphic transitions in the high hydrogen density
 compound
 Sr(BH₄)₂(NH₃BH₃)₂.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16737
_journal_page_last               16746
_journal_paper_doi               10.1039/c8dt03654c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'B4 H20 N2 Sr'
_chemical_formula_weight         179.04
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_update_record
;
2018-09-10 deposited with the CCDC.
2018-11-01 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                   8.47444(6)
_cell_length_b                   13.56258(9)
_cell_length_c                   8.57401(6)
_cell_measurement_temperature    298
_cell_volume                     985.456(12)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_detector_type            'PILATUS2M detector'
_diffrn_measurement_device_type  'Synchrotron, PILATUS2M detector'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.69449
_diffrn_source                   Synchrotron
_pd_char_colour                  White
_pd_meas_2theta_range_inc        0.008826
_pd_meas_2theta_range_max        29.62592
_pd_meas_2theta_range_min        0.00441
_pd_meas_number_of_points        3358
_pd_proc_2theta_range_inc        0.008826
_pd_proc_2theta_range_max        29.6214
_pd_proc_2theta_range_min        -0.0001
_pd_proc_ls_prof_R_factor        1.1803
_pd_proc_ls_prof_wR_expected     0.0899
_pd_proc_ls_prof_wR_factor       1.9648
_pd_proc_wavelength              0.694490
_refine_ls_number_parameters     45
_refine_ls_number_reflns         222
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.2128
_cod_data_source_file            c8dt03654c2.cif
_cod_data_source_block           FOX
_cod_depositor_comments
'Adding full bibliography for 7047947--7047948.cif.'
_cod_database_code               7047947
_pd_proc_ls_prof_cr_factor       6.2690
_pd_proc_ls_prof_cwr_factor      5.7909
_pd_proc_ls_prof_cwr_expected    0.2650
_pd_proc_ls_prof_chi2            477.6293
_pd_proc_ls_prof_echi2           544.3467
_publcif_funding_html
;
;
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
-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
B1 0.7364(12) 0.4895(8) 0.2385(17) 0.020(3) 1.00000 Uiso B
H1 0.6736(12) 0.5661(8) 0.2766(17) 0.02533 1.00000 Uiso H
H2 0.6694(12) 0.4201(8) 0.2943(17) 0.02533 1.00000 Uiso H
H3 0.8754(12) 0.4906(8) 0.2757(17) 0.02533 1.00000 Uiso H
H4 0.7264(12) 0.4829(8) 0.0951(17) 0.02533 1.00000 Uiso H
Sr 0.50000 0.50000 0.50000 0.0174(4) 1.00000 Uiso Sr
B2 0.9621(14) 0.2827(4) -0.0510(9) 0.029(5) 1.00000 Uiso B
N 1.0211(12) 0.1832(2) 0.0279(10) 0.071(3) 1.00000 Uiso N
H5 0.8799(14) 0.2592(4) -0.1554(9) 0.02533 1.00000 Uiso H
H8 1.0933(12) 0.1969(2) 0.1198(10) 0.02533 1.00000 Uiso H
H9 0.9296(12) 0.1422(2) 0.0680(10) 0.02533 1.00000 Uiso H
H6 0.8932(14) 0.3266(4) 0.0461(9) 0.02533 1.00000 Uiso H
H7 1.0761(14) 0.3247(4) -0.0934(9) 0.02533 1.00000 Uiso H
H10 1.0822(12) 0.1406(2) -0.0485(10) 0.02533 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
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
sr 17.56630 1.55640 9.81840 14.09880 5.42200 0.16640 2.66940 132.37601 2.50640
-1.65700 3.26400
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
