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_4003482
_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 Cl6 Li'
_chemical_formula_weight         356.61
_chemical_name_systematic        ' LiHCB11H5Cl6'
_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                   11.6879(6)
_cell_length_b                   11.1093(5)
_cell_length_c                   11.3771(5)
_cell_measurement_temperature    373
_cell_volume                     1477.25(12)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      373;
_diffrn_detector                 2D
_diffrn_detector_type            'Perkin Elmer (XRD1621)'
_diffrn_measurement_device_type  'PETRA III, p0.2'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   Synchrotron
_pd_char_colour                  White
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.006266
_pd_meas_2theta_range_max        9.14489
_pd_meas_2theta_range_min        0.46648
_pd_meas_number_of_points        1387
_pd_proc_2theta_range_inc        0.006266
_pd_proc_2theta_range_max        9.1459
_pd_proc_2theta_range_min        0.4675
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.3107
_pd_proc_ls_prof_wR_expected     0.1485
_pd_proc_ls_prof_wR_factor       2.0171
_pd_proc_wavelength              0.207109
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     59
_refine_ls_number_reflns         417
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.4943
_cod_data_source_file            cm9b04383_si_002.cif
_cod_data_source_block           LiHCB11H5Cl6
_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        1477.26(12)
_cod_database_code               4003482
_pd_proc_ls_prof_cr_factor       12.0190
_pd_proc_ls_prof_cwr_factor      11.0337
_pd_proc_ls_prof_cwr_expected    0.8122
_pd_proc_ls_prof_chi2            184.5431
_pd_proc_ls_prof_echi2           186.6349