Comparison of the Coordination of B12F12(2-), B12Cl12(2-), and B12H12(2-) to Na(+) in the Solid State: Crystal Structures and Thermal Behavior of Na2(B12F12), Na2(H2O)4(B12F12), Na2(B12Cl12), and Na2(H2O)6(B12Cl12).
Bukovsky, Eric V.; Peryshkov, Dmitry V.; Wu, Hui; Zhou, Wei; Tang, Wan Si; Jones, W. Matthew; Stavila, Vitalie; Udovic, Terrence J.; Strauss, Steven H.; Inorganic chemistry 56 (2017) 4369–4379; doi:10.1021/acs.inorgchem.6b02920

data_4345774
_publ_section_title
;
 Comparison of the Coordination of B12F12(2-), B12Cl12(2-), and B12H12(2-)
 to Na(+) in the Solid State: Crystal Structures and Thermal Behavior of
 Na2(B12F12), Na2(H2O)4(B12F12), Na2(B12Cl12), and Na2(H2O)6(B12Cl12).
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4369
_journal_page_last               4379
_journal_paper_doi               10.1021/acs.inorgchem.6b02920
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'B12 Cl12 Na2'
_chemical_formula_weight         601.14
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_audit_creation_date             2016-03-17T16:47
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.5577(9)
_cell_length_b                   12.5577
_cell_length_c                   12.5577
_cell_measurement_temperature    295
_cell_volume                     1980.30(14)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_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                   Na2B12Cl12_Pa-3
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        167.701
_pd_proc_2theta_range_min        2.951
_pd_proc_info_datetime           2016-03-17T16:47:35
_pd_proc_ls_prof_R_factor        0.0156
_pd_proc_ls_prof_wR_expected     0.0206
_pd_proc_ls_prof_wR_factor       0.0186
_pd_proc_number_of_points        3296
_refine_ls_goodness_of_fit_all   0.93
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_restraints     7
_refine_ls_R_Fsqd_factor         0.07905
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.788
_reflns_d_resolution_low         7.250
_reflns_limit_h_max              16
_reflns_limit_h_min              1
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             722
_cod_data_source_file            ic6b02920_si_004.cif
_cod_data_source_block           Na2B12Cl12_RT_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (19
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (45
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2021-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'B6 Cl6 Na'
_cod_original_formula_weight         300.57
_cod_original_formula_units_Z            8
_cod_original_cell_volume        1980.3(4)
_cod_database_code               4345774
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000