High-Pressure Study of Mn(BH4)2Reveals a Stable Polymorph with High Hydrogen Density
Tumanov, Nikolay A.; Roedern, Elsa; Łodziana, Zbigniew; Nielsen, Dorrit B.; Jensen, Torben R.; Talyzin, Alexandr V.; Černý, Radovan; Chernyshov, Dmitry; Dmitriev, Vladimir; Palasyuk, Taras; Filinchuk, Yaroslav; Chemistry of Materials 28 (2016) 274–; doi:10.1021/acs.chemmater.5b04102

data_4002641
_publ_section_title
;
 High-Pressure Study of Mn(BH4)2Reveals a Stable Polymorph with High
 Hydrogen Density
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              274
_journal_paper_doi               10.1021/acs.chemmater.5b04102
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'Mn 2+, (BH4 1-)2'
_chemical_formula_sum            'B2 H8 Mn'
_chemical_formula_weight         84.62
_chemical_name_common            '\d-manganese borohydride'
_chemical_name_systematic
; 
manganese ditetrahydroborate
;
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.55260(5)
_cell_length_b                   5.55260(5)
_cell_length_c                   6.07271(8)
_cell_measurement_temperature    295
_cell_volume                     187.230(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      295
_diffrn_detector                 'Multi-analysing crystals (MAC) detector'
_diffrn_detector_type            'Multi-analysing crystals (MAC) detector'
_diffrn_measurement_device_type  BMI11
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.825770
_diffrn_source                   synchrotron
_pd_char_colour                  colourless
_pd_instr_location
; 
BMI11 at the Diamond Light Source, Didcot, UK
;
_pd_meas_2theta_range_inc        0.010001
_pd_meas_2theta_range_max        150.00000
_pd_meas_2theta_range_min        0.06000
_pd_meas_number_of_points        14995
_pd_meas_scan_method             step
_pd_prep_pressure                1200000
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.010001
_pd_proc_2theta_range_max        150.0134
_pd_proc_2theta_range_min        0.0734
_pd_proc_ls_prof_R_factor        6.4706
_pd_proc_ls_prof_wR_expected     2.1620
_pd_proc_ls_prof_wR_factor       8.5705
_pd_proc_wavelength              0.825770
_pd_spec_mounting
; 
0.5 mm borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.96
_refine_ls_number_parameters     11
_refine_ls_number_reflns         760
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.2091
_refine_ls_shift/su_max          0.01
_cod_data_source_file            cm5b04102_si_002.cif
_cod_data_source_block           Mn(BH4)2_in_P-4n2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4002641--4002643.cif.
;
_cod_database_code               4002641
_pd_proc_ls_prof_cr_factor       17.6846
_pd_proc_ls_prof_cwr_factor      16.6944
_pd_proc_ls_prof_cwr_expected    4.2114
_pd_proc_ls_prof_chi2            15.7144
_pd_proc_ls_prof_echi2           16.0728