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_7235238
_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'
_chemical_formula_weight         294.45
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2018-12-06T12:57
_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.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 144.992(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.1152(20)
_cell_length_b                   12.6233(18)
_cell_length_c                   20.199(4)
_cell_measurement_temperature    298
_cell_volume                     1772.2(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'BT-1 neutron powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.5397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        167.75
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        3296
_pd_phase_name                   Mg_(BH4)2_3xTDF_298K
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        167.7452
_pd_proc_2theta_range_min        2.9952
_pd_proc_info_datetime           2018-12-06T12:57:43
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_prof_R_factor        0.0136
_pd_proc_ls_prof_wR_expected     0.0131
_pd_proc_ls_prof_wR_factor       0.0157
_pd_proc_number_of_points        3296
_refine_ls_goodness_of_fit_all   1.21
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_restraints     6
_refine_ls_R_Fsqd_factor         0.26762
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        0.788
_reflns_d_resolution_low         8.426
_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
_reflns_number_total             1710
_cod_data_source_file            c9cp03311d3.cif
_cod_data_source_block           MGBHTDF_298K_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 (32 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        1772.22(23)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H8 D24 B2 Mg O3'
_cod_database_code               7235238
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000