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_1561349
_publ_section_title
;
 The low-temperature structural behavior of sodium
 1-carba-closo-decaborate: NaCB9H10
;
_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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2016-03-02T15:10
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 132.6075(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.3713(5)
_cell_length_b                   7.72240(23)
_cell_length_c                   19.6297(7)
_cell_measurement_temperature    100
_cell_volume                     1603.41(10)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      100
_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_100K_P21c
_pd_proc_2theta_range_inc        0.0104
_pd_proc_2theta_range_max        26.9999
_pd_proc_2theta_range_min        1.0103
_pd_proc_info_datetime           2016-03-02T15:10:17
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_prof_R_factor        0.0256
_pd_proc_ls_prof_wR_expected     0.0110
_pd_proc_ls_prof_wR_factor       0.0352
_pd_proc_number_of_points        2500
_refine_ls_goodness_of_fit_all   3.21
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04794
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.559
_reflns_d_resolution_low         10.577
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -12
_reflns_number_total             445
_cod_data_source_file            JSSC-2016-243-162.cif
_cod_data_source_block           NACB9H10_100K_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 (296 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 (137 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1603.42(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561349
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000