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_1559474
_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