Hydrides of Alkaline Earth-Tetrel (AeTt) Zintl Phases: Covalent Tt-H Bonds from Silicon to Tin.
Auer, Henry; Guehne, Robin; Bertmer, Marko; Weber, Sebastian; Wenderoth, Patrick; Hansen, Thomas Christian; Haase, Jürgen; Kohlmann, Holger; Inorganic chemistry 56 (2017) 1061–1071; doi:10.1021/acs.inorgchem.6b01944

data_4345054
_publ_section_title
;
 Hydrides of Alkaline Earth-Tetrel (AeTt) Zintl Phases: 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_paper_doi               10.1021/acs.inorgchem.6b01944
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'Ba D1.86 Si'
_chemical_formula_weight         169.15
_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            4
_cell_length_a                   15.622(2)
_cell_length_b                   4.1113(7)
_cell_length_c                   4.4732(7)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      139.9
_cell_measurement_theta_min      17.7
_cell_volume                     287.30(8)
_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     2.41539
_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        0.050010
_pd_meas_2theta_range_max        157.15640
_pd_meas_2theta_range_min        0.02420
_pd_meas_number_of_points        3144
_pd_proc_2theta_range_inc        0.050010
_pd_proc_2theta_range_max        157.3096
_pd_proc_2theta_range_min        0.1774
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.0159
_pd_proc_ls_prof_wR_expected     1.7459
_pd_proc_ls_prof_wR_factor       4.1178
_pd_proc_wavelength              2.415387
_pd_spec_mounting                ' '6mm vanadium container''
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.36
_refine_ls_number_parameters     48
_refine_ls_number_reflns         103
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.2916
_refine_ls_shift/su_max          0.05
_cod_data_source_file            ic6b01944_si_004.cif
_cod_data_source_block           BaSiDx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345054.cif.
;
_cod_original_cell_volume        287.29(8)
_cod_original_formula_sum        'Ba1 D1.86 Si1'
_cod_database_code               4345054
_pd_proc_ls_prof_cr_factor       19.5342
_pd_proc_ls_prof_cwr_factor      18.1740
_pd_proc_ls_prof_cwr_expected    7.7058
_pd_proc_ls_prof_chi2            5.5624
_pd_proc_ls_prof_echi2           5.5624