Structural and reorientational dynamics of tetrahydroborate (BH<sub>4</sub><sup>-</sup>) and tetrahydrofuran (THF) in a Mg(BH<sub>4</sub>)<sub>2</sub>·3THF adduct: neutron-scattering characterization.
Dimitrievska, Mirjana; Chong, Marina; Bowden, Mark E.; Wu, Hui; Zhou, Wei; Nayyar, Iffat; Ginovska, Bojana; Gennett, Thomas; Autrey, Tom; Jensen, Craig M.; Udovic, Terrence J.; Physical chemistry chemical physics : PCCP 22 (2019) 368–378; doi:10.1039/c9cp03311d

data_7235237
_publ_section_title
;
 Structural and reorientational dynamics of tetrahydroborate
 (BH<sub>4</sub><sup>-</sup>) and tetrahydrofuran (THF) in a
 Mg(BH<sub>4</sub>)<sub>2</sub>&#x00B7;3THF adduct: neutron-scattering
 characterization.
;
_journal_issue                   1
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              368
_journal_page_last               378
_journal_paper_doi               10.1039/c9cp03311d
_journal_volume                  22
_journal_year                    2019
_chemical_formula_sum            'C12 H8 B2 D24 Mg O3'
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_space_group_name_H-M_alt        'C 1 2/c 1'
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_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2019-11-02 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
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_cell_length_b                   12.4903(14)
_cell_length_c                   19.9494(23)
_cell_measurement_temperature    225
_cell_volume                     1732.5(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      225
_diffrn_measurement_device_type  'BT-1 neutron powder diffractometer'
_diffrn_radiation_probe          neutron
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_pd_phase_name                   Mg_(BH4)2_3xTDF_225K
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_reflns_d_resolution_high        0.783
_reflns_d_resolution_low         8.348
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -25
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_cod_data_source_file            c9cp03311d3.cif
_cod_data_source_block           MGBHTDF_225K_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (64 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (29 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

 Adding full bibliography for 7235237--7235238.cif.
;
_cod_original_cell_volume        1732.47(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H8 D24 B2 Mg O3'
_cod_database_code               7235237
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000