The low-temperature structural behavior of sodium 1-carba-closo-decaborate: NaCB9H10
Wu, Hui; Tang, Wan Si; Zhou, Wei; Tarver, Jacob D.; Stavila, Vitalie; Brown, Craig M.; Udovic, Terrence J.; Journal of Solid State Chemistry 243 (2016) 162–167; doi:10.1016/j.jssc.2016.08.024

data_1561350
_publ_section_title
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 The low-temperature structural behavior of sodium
 1-carba-closo-decaborate: NaCB9H10
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              162
_journal_page_last               167
_journal_paper_doi               10.1016/j.jssc.2016.08.024
_journal_volume                  243
_journal_year                    2016
_chemical_formula_sum            'C H10 B9 Na'
_chemical_formula_weight         142.37
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             2016-02-29T15:19
_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                   9.98301(32)
_cell_length_b                   10.63670(32)
_cell_length_c                   7.82665(22)
_cell_measurement_temperature    298
_cell_volume                     831.08(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  APS
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.0104
_pd_meas_2theta_range_max        26.9896
_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        2500
_pd_phase_name                   NaCB9H10_LT_Pna21
_pd_proc_2theta_range_inc        0.0104
_pd_proc_2theta_range_max        26.99847
_pd_proc_2theta_range_min        1.00887
_pd_proc_info_datetime           2016-02-29T15:19:21
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_prof_R_factor        0.0274
_pd_proc_ls_prof_wR_expected     0.0107
_pd_proc_ls_prof_wR_factor       0.0402
_pd_proc_number_of_points        2500
_refine_ls_goodness_of_fit_all   3.79
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.08624
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.562
_reflns_d_resolution_low         7.279
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_total             214
_cod_data_source_file            JSSC-2016-243-162.cif
_cod_data_source_block           NACB9H10_298K_publ
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (161 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (64 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        831.08(6)
_cod_database_code               1561350
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000