New hydrogen-rich ammonium metal borohydrides, NH<sub>4</sub>[M(BH<sub>4</sub>)<sub>4</sub>], M = Y, Sc, Al, as potential H<sub>2</sub> sources.
Starobrat, A.; Jaroń, T; Grochala, W.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4442–4448; doi:10.1039/c7dt03926c

data_7045625
_publ_section_title
;
 New hydrogen-rich ammonium metal borohydrides,
 NH<sub>4</sub>[M(BH<sub>4</sub>)<sub>4</sub>], M = Y, Sc, Al, as
 potential H<sub>2</sub> sources.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4442
_journal_page_last               4448
_journal_paper_doi               10.1039/c7dt03926c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'B4 H16 Sc, H4 N'
_chemical_formula_sum            'B4 H20 N Sc'
_chemical_formula_weight         122.37
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 127.202(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8857(10)
_cell_length_b                   11.8920(16)
_cell_length_c                   12.8350(16)
_cell_measurement_temperature    240
_cell_volume                     958.7(2)
_diffrn_ambient_temperature      240
_diffrn_detector                 one-dimensional
_diffrn_detector_type            LYNXEYE
_diffrn_measurement_device_type  'Bruker D8 Discover'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    5.78
_exptl_crystal_density_diffrn    0.8478
_exptl_crystal_F_000             272
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        70.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        3911
_pd_meas_scan_method             cont
_pd_prep_temperature             240
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function  '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0055
_pd_proc_ls_prof_wR_expected     0.0805
_pd_proc_ls_prof_wR_factor       0.0079
_pd_spec_mounting                'quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.10
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    2
_refine_ls_number_parameters     131
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.0395
_refine_ls_shift/su_mean         0.0057
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0144
_refine_ls_wR_factor_gt          0.0123
_cod_data_source_file            c7dt03926c3.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045622--7045625.cif.
;
_cod_original_formula_sum        'B4 H20 N1 Sc1'
_cod_database_code               7045625