Hydrides of Alkaline-earth-Tetrel (AeTt) Zintl phases PART I: Covalent Tt-H Bonds from Silicon to Tin
Auer, Henry; Guehne, Robin; Bertmer, Marco; Weber, Sebastian; Wenderoth, Patrick; Hansen, Thomas; Hase, Jürgen; Holger Kohlmann; Inorganic Chemistry 56 (2017) 1061–1071; doi:

data_4345255
_publ_section_title
;
 Hydrides of Alkaline-earth-Tetrel (AeTt) Zintl phases PART I: Covalent
 Tt-H Bonds from Silicon to Tin
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1061
_journal_page_last               1071
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'Ba D1.28 Sn'
_chemical_formula_weight         258.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            12
_cell_length_a                   16.3097(10)
_cell_length_b                   4.5554(2)
_cell_length_c                   12.9169(7)
_cell_measurement_reflns_used    619
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      144.1
_cell_measurement_theta_min      10.5
_cell_volume                     959.69(9)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device_type  'ILL D20 two-axis diffractometer'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.86728
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'constant wave length neutron diffraction'
_pd_char_colour                  grey
_pd_instr_location
' 'D20 diffractometer, ILL, Grenoble, France''
_pd_meas_2theta_range_inc        0.050086
_pd_meas_2theta_range_max        150.15240
_pd_meas_2theta_range_min        0.00240
_pd_meas_number_of_points        3000
_pd_proc_2theta_range_inc        0.050086
_pd_proc_2theta_range_max        150.1148
_pd_proc_2theta_range_min        -0.0352
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.5849
_pd_proc_ls_prof_wR_expected     2.2406
_pd_proc_ls_prof_wR_factor       4.6203
_pd_proc_wavelength              1.867280
_pd_spec_mounting                ' '6mm vanadium container''
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.06
_refine_ls_number_parameters     48
_refine_ls_number_reflns         682
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.6306
_refine_ls_shift/su_max          0.05
_cod_data_source_file            BaSnDx_ILL.cif
_cod_data_source_block           BaSnDx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_cell_volume        959.70(9)
_cod_original_formula_sum        'Ba1 D1.28 Sn1'
_cod_database_code               4345255
_pd_proc_ls_prof_cr_factor       10.2410
_pd_proc_ls_prof_cwr_factor      9.0762
_pd_proc_ls_prof_cwr_expected    4.4016
_pd_proc_ls_prof_chi2            4.2520
_pd_proc_ls_prof_echi2           4.2520