Understanding Superionic Conductivity in Lithium and Sodium Salts of Weakly Coordinating Closo-Hexahalocarbaborate Anions
Jørgensen, Mathias; Shea, Patrick T.; Tomich, Anton W.; Varley, Joel B.; Bercx, Marnik; Lovera, Sergio; Černý, Radovan; Zhou, Wei; Udovic, Terrence J.; Lavallo, Vincent; Jensen, Torben R.; Wood, Brandon C.; Stavila, Vitalie; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.9b04383

data_4003480
_publ_section_title
;
 Understanding Superionic Conductivity in Lithium and Sodium Salts of
 Weakly Coordinating Closo-Hexahalocarbaborate Anions
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b04383
_journal_year                    2020
_chemical_formula_sum            'C H6 B11 Br6 Li'
_chemical_formula_weight         623.31
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.7409(5)
_cell_length_b                   11.0295(4)
_cell_length_c                   12.9724(5)
_cell_measurement_temperature    473
_cell_volume                     1679.88(11)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      473
_diffrn_detector                 2D
_diffrn_detector_type            'Perkin Elmer (XRD1621)'
_diffrn_measurement_device_type  'PETRA III'
_diffrn_radiation_type           synchrotron
_diffrn_source                   Synchrotron
_pd_char_colour                  White
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.006265
_pd_meas_2theta_range_max        9.14351
_pd_meas_2theta_range_min        0.62918
_pd_meas_number_of_points        1361
_pd_proc_2theta_range_inc        0.006265
_pd_proc_2theta_range_max        9.1445
_pd_proc_2theta_range_min        0.6302
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.0430
_pd_proc_ls_prof_wR_expected     0.1492
_pd_proc_ls_prof_wR_factor       1.6531
_pd_proc_wavelength              0.207109
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     68
_refine_ls_number_reflns         481
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.1200
_cod_data_source_file            cm9b04383_si_004.cif
_cod_data_source_block           LiHCB11H5Br6
_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/rss-feeds/ACS/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_cell_volume        1679.86(11)
_cod_database_code               4003480
_pd_proc_ls_prof_cr_factor       8.2733
_pd_proc_ls_prof_cwr_factor      7.9613
_pd_proc_ls_prof_cwr_expected    0.7184
_pd_proc_ls_prof_chi2            122.8236
_pd_proc_ls_prof_echi2           126.3085