# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
_publ_author_address
'Ikeda, Kazutaka'
'Institute of Materials Structure Science, KEK, Tsukuba 308-0801, Japan'
'Okuda, Noriki' ''
'Ohoyama, Kenji' ''
'Li, Hai-Wen' ''
'Takeshita, Hiroyuki' ''
'Otomo, Toshiya' ''
'Orimo, Shinichi' ''

_publ_contact_author_name        'IKEDA, Kazutaka'
_publ_contact_author_email       kikeda@post.j-parc.jp

_publ_section_title              
;
Multimode hydriding/dehydriding reactions of CaPd
;
_publ_contact_author_address     
'Institute of Materials Structure Science, KEK, Tsukuba 308-0801, Japan'
_publ_contact_author_fax         '+81 29 284 4899'
_publ_contact_author_phone       '+81 29 284 4639'
#TrackingRef '- CaPdD20.cif'

_publ_requested_journal          'Chemical Communications'

# Attachment '- CaPdD20.cif'

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------
data_CaPdD20
_database_code_depnum_ccdc_archive 'CCDC 784692'
_cell_length_a                   5.21127(66)
_cell_length_b                   5.21127(66)
_cell_length_c                   6.2758(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 32'
_symmetry_Int_Tables_number      145
_chemical_absolute_configuration .

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Pd11 1.0 0.3406(42) 0.3469(31) 0 Biso 0.687 Pd
Ca11 1.0 0.3224(57) 0.3309(57) 0.5050(97) Biso 0.300 Ca
D11 1.0 0.6687(68) 0.5152(61) 0.1999(62) Biso 3.260 D
D12 1.0 0.1330(57) 0.4517(48) 0.1534(66) Biso 3.260 D

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd11 0.00870 0.00870 0.00870 0.00435 0.00000 0.00000
Ca11 0.00380 0.00380 0.00380 0.00190 0.00000 0.00000
D11 0.04128 0.04128 0.04128 0.02064 0.00000 0.00000
D12 0.04128 0.04128 0.04128 0.02064 0.00000 0.00000
_chemical_formula_sum            'D2.0 Ca1 Pd1'
_diffrn_ambient_temperature      273
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.82646
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'HERMES at JRR-3M'

# Attachment '- CaPdD24.cif'

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------
data_CaPdD24
_database_code_depnum_ccdc_archive 'CCDC 784693'
_cell_length_a                   5.20297(91)
_cell_length_b                   5.20297(91)
_cell_length_c                   6.30901(86)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 32'
_symmetry_Int_Tables_number      145
_chemical_absolute_configuration .

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Pd11 1.0 0.3244(76) 0.3408(49) 0 Biso 0.380 Pd
Ca11 1.0 0.334(13) 0.332(12) 0.4960(38) Biso 0.300 Ca
D11 1.0 0.661(11) 0.50(1) 0.2026(92) Biso 1.512 D
D12 1.0 0.1578(76) 0.494(14) 0.165(11) Biso 1.512 D
D13 0.400 0.149(27) -0.006(22) 0.181(43) Biso 1.512 D

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd11 0.00482 0.00482 0.00482 0.00241 0.00000 0.00000
Ca11 0.00380 0.00380 0.00380 0.00190 0.00000 0.00000
D11 0.01915 0.01915 0.01915 0.00958 0.00000 0.00000
D12 0.01915 0.01915 0.01915 0.00958 0.00000 0.00000
D13 0.01915 0.01915 0.01915 0.00958 0.00000 0.00000
_chemical_formula_sum            'D2.4 Ca1 Pd1'
_diffrn_ambient_temperature      273
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.82646
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'HERMES at JRR-3M'