Synthesis, Crystal Structures and Thermal Properties of Ammine Barium Borohydrides
Grinderslev, Jakob B.; Amdisen, Mads B.; Jensen, Torben R.; Inorganics 8 (2020) 57–; doi:10.3390/inorganics8100057

data_1559473
_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)2
_chemical_formula_iupac          Ba(BH4)2(NH3)2
_chemical_formula_moiety         Ba(BH4)2(NH3)2
_chemical_formula_structural     Ba(BH4)2(NH3)2
_chemical_formula_sum            'B2 Ba H14 N2'
_chemical_formula_weight         201.08
_chemical_name_common            Diammine_Barium_Borohydride
_space_group_IT_number           30
_space_group_name_Hall           'P 2 -2bc'
_space_group_name_H-M_alt        'P n c 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2bc'
_symmetry_space_group_name_H-M   'P n c 2'
_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            2
_cell_length_a                   6.7784(2)
_cell_length_b                   6.7175(2)
_cell_length_c                   8.6991(3)
_cell_measurement_temperature    248
_cell_volume                     396.10(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      248
_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        29.4199
_pd_proc_2theta_range_min        0.0521
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.6866
_pd_proc_ls_prof_wR_expected     0.1055
_pd_proc_ls_prof_wR_factor       4.9258
_pd_proc_wavelength              0.712900
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2279.2993
_refine_ls_number_parameters     64
_refine_ls_number_reflns         110
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.0280
_cod_data_source_file            Ba(BH4)2-2NH3.cif
_cod_data_source_block           Ba(BH4)2-2NH3
_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 
;
_cod_original_formula_sum        BaB2N2H14
_cod_database_code               1559473
_pd_proc_ls_prof_cr_factor       7.0037
_pd_proc_ls_prof_cwr_factor      8.1439
_pd_proc_ls_prof_cwr_expected    0.1745
_pd_proc_ls_prof_chi2            2179.0122
_pd_proc_ls_prof_echi2           2279.2993