Role of Cation Size on the Structural Behavior of the Alkali-Metal Dodecahydro-closo-Dodecaborates
Her, Jae-Hyuk; Zhou, Wei; Stavila, Vitalie; Brown, Craig M.; Udovic, Terrence J.; The Journal of Physical Chemistry C 113 (2009) 11187–; doi:10.1021/jp904980m

data_1516434
_publ_section_title
;
 Role of Cation Size on the Structural Behavior of the Alkali-Metal
 Dodecahydro-closo-Dodecaborates
;
_journal_issue                   26
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              11187
_journal_paper_doi               10.1021/jp904980m
_journal_volume                  113
_journal_year                    2009
_chemical_formula_moiety         'H12 B12 Na2'
_chemical_formula_structural     'H12 B12 Na2'
_chemical_formula_sum            'B12 H12 Na2'
_chemical_formula_weight         187.79
_chemical_name_systematic
;
Disodium dodecahydro-closo-dodecaborate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.6759(38)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.03062(28)
_cell_length_b                   10.65399(43)
_cell_length_c                   7.00930(47)
_cell_measurement_temperature    293
_cell_volume                     523.28(5)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       Rigaku
_computing_data_reduction        TOPAS-Academic
_computing_molecular_graphics    Diamond
_computing_publication_material  Grapher
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      293
_diffrn_detector                 'scintillation counter with Ni filiter'
_diffrn_measurement_device_type  'Rigaku Ultima III diffractometer'
_diffrn_radiation_monochromator  None
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54059
_diffrn_source                   'sealed tube'
_diffrn_source_target            Cu
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       Na2B12H12-profile
_pd_char_colour                  white
_pd_instr_location
;
National Institute of Standards and Technology Center for Neutron Research
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        100.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        9001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        100.0
_pd_proc_2theta_range_min        12.0
_pd_proc_info_excluded_regions   '10 to 12 degrees are excluded'
_pd_proc_ls_background_function
;
Chebyshev polynomial with 12 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function in TOPAS-Academic.
;
_pd_proc_ls_prof_R_factor        0.051
_pd_proc_ls_prof_wR_expected     0.062
_pd_proc_ls_prof_wR_factor       0.069
_pd_proc_wavelength              1.54059
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     61
_refine_ls_R_I_factor            0.010
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            jp904980m_si_002.cif
_cod_data_source_block           Na2B12H12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        523.278(47)
_cod_database_code               1516434