Crystal Structure of Na~2~Mg~2~NiH~6~ Revisited
Orlova, Maria; Rapin, Jean-Philippe; Yvon, Klaus; Inorganic Chemistry 48 (2009) 5052–5054; doi:10.1021/ic802417a

data_4338645
_publ_section_title
;
 Crystal Structure of Na~2~Mg~2~NiH~6~ Revisited
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5052
_journal_page_last               5054
_journal_paper_doi               10.1021/ic802417a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'H6 Mg2 Na2 Ni'
_chemical_formula_weight         159.3
_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                   11.4328(14)
_cell_length_b                   8.4435(8)
_cell_length_c                   5.4180(7)
_cell_measurement_temperature    293
_cell_volume                     523.01(11)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_detector                 'PSD CERCA LCP1600 Detector'
_diffrn_measurement_device_type  'HRPT at SINQ'
_diffrn_radiation_monochromator  'Ge hkk'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.49400
_diffrn_source                   'spalliation source'
_exptl_crystal_density_diffrn    2.023
_pd_char_colour                  dark-green
_pd_char_particle_morphology     powder
_pd_instr_location
;Laboratory for Neutron Scattering, 
 Paul Scherrer Institute 
 CH-5232 Villigen PSI
 Switzerland
;
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.87500
_pd_meas_2theta_range_min        4.57500
_pd_meas_number_of_points        1604
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.9356
_pd_proc_2theta_range_min        4.6356
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        0.5968
_pd_proc_ls_prof_wR_expected     0.2788
_pd_proc_ls_prof_wR_factor       0.7670
_pd_proc_wavelength              1.494000
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     58
_refine_ls_number_reflns         695
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.8546
_cod_data_source_file            ic802417a_si_002.cif
_cod_data_source_block           Na2Mg2NiH6:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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.

'_atom_site_adp_type' value 'biso' changed to 'Biso'
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        523.02(10)
_cod_original_sg_symbol_H-M      'P N M A'
_cod_original_formula_sum        'H6 Mg2 Na2 Ni1'
_cod_database_code               4338645
_pd_proc_ls_prof_cr_factor       14.0535
_pd_proc_ls_prof_cwr_factor      11.4802
_pd_proc_ls_prof_cwr_expected    4.1732
_pd_proc_ls_prof_chi2            7.5677
_pd_proc_ls_prof_echi2           7.5677