#------------------------------------------------------------------------------
#$Date: 2024-05-06 07:23:50 +0300 (Mon, 06 May 2024) $
#$Revision: 291734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300739.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300739
loop_
_publ_author_name
'Shtender, Vitalii'
'Cedervall, Johan'
'Ek, Gustav'
'Zlotea, Claudia'
'Andersson, Mikael S.'
'Manuel, Pascal'
'Sahlberg, Martin'
'Häussermann, Ulrich'
_publ_section_title
;
 Revisiting the hydrogenation behavior of NdGa and its hydride phases.
;
_journal_coeditor_code           NB5371
_journal_issue                   'Pt 2'
_journal_name_full               'Journal of applied crystallography'
_journal_page_first              248
_journal_page_last               257
_journal_paper_doi               10.1107/S1600576724000554
_journal_volume                  57
_journal_year                    2024
_chemical_formula_sum            'Ga Nd'
_chemical_formula_weight         213.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_primary     12
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.3380(6)
_cell_length_b                   12.2710(9)
_cell_length_c                   4.1691(2)
_cell_measurement_reflns_used    7143
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.472
_cell_measurement_theta_min      2.341
_cell_volume                     631.20(6)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.472
_diffrn_reflns_theta_min         2.341
_exptl_absorpt_coefficient_mu    36.692
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    6.755
_exptl_crystal_description       needle
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.377
_refine_diff_density_min         -2.078
_refine_diff_density_rms         0.479
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0218P)²+6.0517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                511
_reflns_number_total             635
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nb5371sup1.cif
_cod_data_source_block           NdGaH1.2
_cod_depositor_comments
;Adding full bibliography for 2300736--2300740.cif.

 Adding full bibliography for 2300736--2300740.cif.
;
_cod_database_code               2300739
_cod_database_fobs_code          2300739
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.32999(3) 0.35426(3) 0.250000 0.00728(14) Uani 1 2 d S T P . .
Nd2 Nd 0.000000 0.33415(5) 0.250000 0.00708(17) Uani 1 4 d S T P . .
Ga1 Ga 0.34928(7) 0.05844(7) 0.250000 0.0096(2) Uani 1 2 d S T P . .
Ga2 Ga 0.000000 0.05939(10) 0.250000 0.0083(3) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ga2 Nd1 Ga2 83.148(17) 13_556 13 ?
Ga2 Nd1 Ga1 140.84(3) 13_556 13 ?
Ga2 Nd1 Ga1 85.235(15) 13 13 ?
Ga2 Nd1 Ga1 85.235(15) 13_556 13_556 ?
Ga2 Nd1 Ga1 140.84(3) 13 13_556 ?
Ga1 Nd1 Ga1 80.61(2) 13 13_556 ?
Ga2 Nd1 Ga2 46.64(2) 13_556 5 ?
Ga2 Nd1 Ga2 46.64(2) 13 5 ?
Ga1 Nd1 Ga2 100.60(2) 13 5 ?
Ga1 Nd1 Ga2 100.60(2) 13_556 5 ?
Ga2 Nd1 Ga1 100.90(2) 13_556 7 ?
Ga2 Nd1 Ga1 100.90(2) 13 7 ?
Ga1 Nd1 Ga1 45.296(19) 13 7 ?
Ga1 Nd1 Ga1 45.296(19) 13_556 7 ?
Ga2 Nd1 Ga1 81.24(2) 5 7 ?
Ga2 Nd1 Nd2 57.73(2) 13_556 13_556 ?
Ga2 Nd1 Nd2 101.721(17) 13 13_556 ?
Ga1 Nd1 Nd2 161.35(2) 13 13_556 ?
Ga1 Nd1 Nd2 103.242(12) 13_556 13_556 ?
Ga2 Nd1 Nd2 96.629(16) 5 13_556 ?
Ga1 Nd1 Nd2 146.259(6) 7 13_556 ?
Ga2 Nd1 Nd2 101.721(17) 13_556 13 ?
Ga2 Nd1 Nd2 57.73(2) 13 13 ?
Ga1 Nd1 Nd2 103.242(12) 13 13 ?
Ga1 Nd1 Nd2 161.35(2) 13_556 13 ?
Ga2 Nd1 Nd2 96.629(16) 5 13 ?
Ga1 Nd1 Nd2 146.259(6) 7 13 ?
Nd2 Nd1 Nd2 67.467(11) 13_556 13 ?
Ga2 Nd1 Nd1 157.95(3) 13_556 13 ?
Ga2 Nd1 Nd1 101.975(15) 13 13 ?
Ga1 Nd1 Nd1 61.201(17) 13 13 ?
Ga1 Nd1 Nd1 102.68(2) 13_556 13 ?
Ga2 Nd1 Nd1 147.114(7) 5 13 ?
Ga1 Nd1 Nd1 99.155(18) 7 13 ?
Nd2 Nd1 Nd1 100.255(17) 13_556 13 ?
Nd2 Nd1 Nd1 64.912(11) 13 13 ?
Ga2 Nd1 Nd1 101.975(15) 13_556 13_556 ?
Ga2 Nd1 Nd1 157.95(3) 13 13_556 ?
Ga1 Nd1 Nd1 102.68(2) 13 13_556 ?
Ga1 Nd1 Nd1 61.201(17) 13_556 13_556 ?
Ga2 Nd1 Nd1 147.114(7) 5 13_556 ?
Ga1 Nd1 Nd1 99.155(18) 7 13_556 ?
Nd2 Nd1 Nd1 64.912(10) 13_556 13_556 ?
Nd2 Nd1 Nd1 100.255(17) 13 13_556 ?
Nd1 Nd1 Nd1 65.647(13) 13 13_556 ?
Ga2 Nd1 Nd2 133.387(9) 13_556 . ?
Ga2 Nd1 Nd2 133.387(9) 13 . ?
Ga1 Nd1 Nd2 48.319(14) 13 . ?
Ga1 Nd1 Nd2 48.319(14) 13_556 . ?
Ga2 Nd1 Nd2 133.27(2) 5 . ?
Ga1 Nd1 Nd2 52.031(18) 7 . ?
Nd2 Nd1 Nd2 121.366(9) 13_556 . ?
Nd2 Nd1 Nd2 121.366(9) 13 . ?
Nd1 Nd1 Nd2 56.455(11) 13 . ?
Nd1 Nd1 Nd2 56.455(11) 13_556 . ?
Ga1 Nd2 Ga1 129.48(4) 13_556 15_455 ?
Ga1 Nd2 Ga1 74.03(3) 13_556 15_456 ?
Ga1 Nd2 Ga1 84.89(2) 15_455 15_456 ?
Ga1 Nd2 Ga1 84.89(2) 13_556 13 ?
Ga1 Nd2 Ga1 74.03(3) 15_455 13 ?
Ga1 Nd2 Ga1 129.48(4) 15_456 13 ?
Ga1 Nd2 Ga1 46.321(18) 13_556 7 ?
Ga1 Nd2 Ga1 89.05(2) 15_455 7 ?
Ga1 Nd2 Ga1 89.05(2) 15_456 7 ?
Ga1 Nd2 Ga1 46.321(18) 13 7 ?
Ga1 Nd2 Ga1 89.05(2) 13_556 5_455 ?
Ga1 Nd2 Ga1 46.321(18) 15_455 5_455 ?
Ga1 Nd2 Ga1 46.321(18) 15_456 5_455 ?
Ga1 Nd2 Ga1 89.05(2) 13 5_455 ?
Ga1 Nd2 Ga1 68.09(3) 7 5_455 ?
Ga1 Nd2 Ga2 115.26(2) 13_556 . ?
Ga1 Nd2 Ga2 115.26(2) 15_455 . ?
Ga1 Nd2 Ga2 115.26(2) 15_456 . ?
Ga1 Nd2 Ga2 115.26(2) 13 . ?
Ga1 Nd2 Ga2 145.955(16) 7 . ?
Ga1 Nd2 Ga2 145.955(16) 5_455 . ?
Ga1 Nd2 Nd1 166.91(2) 13_556 15_455 ?
Ga1 Nd2 Nd1 63.361(18) 15_455 15_455 ?
Ga1 Nd2 Nd1 107.529(16) 15_456 15_455 ?
Ga1 Nd2 Nd1 102.971(12) 13 15_455 ?
Ga1 Nd2 Nd1 145.405(8) 7 15_455 ?
Ga1 Nd2 Nd1 101.392(14) 5_455 15_455 ?
Ga2 Nd2 Nd1 51.981(10) . 15_455 ?
Ga1 Nd2 Nd1 107.529(16) 13_556 13 ?
Ga1 Nd2 Nd1 102.971(12) 15_455 13 ?
Ga1 Nd2 Nd1 166.91(2) 15_456 13 ?
Ga1 Nd2 Nd1 63.361(18) 13 13 ?
Ga1 Nd2 Nd1 101.392(14) 7 13 ?
Ga1 Nd2 Nd1 145.405(8) 5_455 13 ?
Ga2 Nd2 Nd1 51.981(10) . 13 ?
Nd1 Nd2 Nd1 67.944(14) 15_455 13 ?
Ga1 Nd2 Nd1 102.971(12) 13_556 15_456 ?
Ga1 Nd2 Nd1 107.529(16) 15_455 15_456 ?
Ga1 Nd2 Nd1 63.361(18) 15_456 15_456 ?
Ga1 Nd2 Nd1 166.91(2) 13 15_456 ?
Ga1 Nd2 Nd1 145.405(8) 7 15_456 ?
Ga1 Nd2 Nd1 101.392(14) 5_455 15_456 ?
Ga2 Nd2 Nd1 51.981(10) . 15_456 ?
Nd1 Nd2 Nd1 67.467(11) 15_455 15_456 ?
Nd1 Nd2 Nd1 103.96(2) 13 15_456 ?
Ga1 Nd2 Nd1 63.361(18) 13_556 13_556 ?
Ga1 Nd2 Nd1 166.91(2) 15_455 13_556 ?
Ga1 Nd2 Nd1 102.971(12) 15_456 13_556 ?
Ga1 Nd2 Nd1 107.529(16) 13 13_556 ?
Ga1 Nd2 Nd1 101.392(14) 7 13_556 ?
Ga1 Nd2 Nd1 145.405(9) 5_455 13_556 ?
Ga2 Nd2 Nd1 51.981(10) . 13_556 ?
Nd1 Nd2 Nd1 103.96(2) 15_455 13_556 ?
Nd1 Nd2 Nd1 67.467(11) 13 13_556 ?
Nd1 Nd2 Nd1 67.944(14) 15_456 13_556 ?
Ga1 Nd2 Nd1 51.189(13) 13_556 . ?
Ga1 Nd2 Nd1 125.108(17) 15_455 . ?
Ga1 Nd2 Nd1 125.108(17) 15_456 . ?
Ga1 Nd2 Nd1 51.189(13) 13 . ?
Ga1 Nd2 Nd1 52.487(16) 7 . ?
Ga1 Nd2 Nd1 120.58(2) 5_455 . ?
Ga2 Nd2 Nd1 93.469(10) . . ?
Nd1 Nd2 Nd1 126.515(11) 15_455 . ?
Nd1 Nd2 Nd1 58.634(9) 13 . ?
Nd1 Nd2 Nd1 126.515(11) 15_456 . ?
Nd1 Nd2 Nd1 58.634(9) 13_556 . ?
Ga1 Ga1 Ga1 110.94(7) 11 11_556 ?
Ga1 Ga1 Nd2 142.925(16) 11 13_556 ?
Ga1 Ga1 Nd2 71.692(16) 11_556 13_556 ?
Ga1 Ga1 Nd2 71.692(16) 11 13 ?
Ga1 Ga1 Nd2 142.925(16) 11_556 13 ?
Nd2 Ga1 Nd2 84.89(2) 13_556 13 ?
Ga1 Ga1 Nd1 69.851(13) 11 13 ?
Ga1 Ga1 Nd1 136.164(17) 11_556 13 ?
Nd2 Ga1 Nd1 135.07(3) 13_556 13 ?
Nd2 Ga1 Nd1 80.494(13) 13 13 ?
Ga1 Ga1 Nd1 136.164(17) 11 13_556 ?
Ga1 Ga1 Nd1 69.851(13) 11_556 13_556 ?
Nd2 Ga1 Nd1 80.494(13) 13_556 13_556 ?
Nd2 Ga1 Nd1 135.07(3) 13 13_556 ?
Nd1 Ga1 Nd1 80.61(2) 13 13_556 ?
Ga1 Ga1 Nd2 61.99(3) 11 5_545 ?
Ga1 Ga1 Nd2 61.99(3) 11_556 5_545 ?
Nd2 Ga1 Nd2 90.95(2) 13_556 5_545 ?
Nd2 Ga1 Nd2 90.95(2) 13 5_545 ?
Nd1 Ga1 Nd2 131.276(19) 13 5_545 ?
Nd1 Ga1 Nd2 131.276(19) 13_556 5_545 ?
Ga1 Ga1 Nd1 64.85(3) 11 7_545 ?
Ga1 Ga1 Nd1 64.85(3) 11_556 7_545 ?
Nd2 Ga1 Nd1 135.917(16) 13_556 7_545 ?
Nd2 Ga1 Nd1 135.917(16) 13 7_545 ?
Nd1 Ga1 Nd1 78.17(2) 13 7_545 ?
Nd1 Ga1 Nd1 78.17(2) 13_556 7_545 ?
Nd2 Ga1 Nd1 75.48(2) 5_545 7_545 ?
Ga2 Ga2 Ga2 110.08(9) 9 9_556 ?
Ga2 Ga2 Nd1 137.487(19) 9 13_556 ?
Ga2 Ga2 Nd1 69.478(16) 9_556 13_556 ?
Ga2 Ga2 Nd1 69.478(16) 9 15_455 ?
Ga2 Ga2 Nd1 137.487(19) 9_556 15_455 ?
Nd1 Ga2 Nd1 140.57(5) 13_556 15_455 ?
Ga2 Ga2 Nd1 137.487(19) 9 15_456 ?
Ga2 Ga2 Nd1 69.478(16) 9_556 15_456 ?
Nd1 Ga2 Nd1 83.784(18) 13_556 15_456 ?
Nd1 Ga2 Nd1 83.150(17) 15_455 15_456 ?
Ga2 Ga2 Nd1 69.478(16) 9 13 ?
Ga2 Ga2 Nd1 137.487(19) 9_556 13 ?
Nd1 Ga2 Nd1 83.150(17) 13_556 13 ?
Nd1 Ga2 Nd1 83.784(18) 15_455 13 ?
Nd1 Ga2 Nd1 140.57(5) 15_456 13 ?
Ga2 Ga2 Nd1 63.88(4) 9 5_445 ?
Ga2 Ga2 Nd1 63.88(4) 9_556 5_445 ?
Nd1 Ga2 Nd1 133.36(2) 13_556 5_445 ?
Nd1 Ga2 Nd1 80.309(16) 15_455 5_445 ?
Nd1 Ga2 Nd1 80.309(16) 15_456 5_445 ?
Nd1 Ga2 Nd1 133.36(2) 13 5_445 ?
Ga2 Ga2 Nd1 63.88(4) 9 7_545 ?
Ga2 Ga2 Nd1 63.88(4) 9_556 7_545 ?
Nd1 Ga2 Nd1 80.309(16) 13_556 7_545 ?
Nd1 Ga2 Nd1 133.36(2) 15_455 7_545 ?
Nd1 Ga2 Nd1 133.36(2) 15_456 7_545 ?
Nd1 Ga2 Nd1 80.309(16) 13 7_545 ?
Nd1 Ga2 Nd1 79.61(3) 5_445 7_545 ?
Ga2 Ga2 Nd2 124.96(5) 9 . ?
Ga2 Ga2 Nd2 124.96(5) 9_556 . ?
Nd1 Ga2 Nd2 70.29(2) 13_556 . ?
Nd1 Ga2 Nd2 70.29(2) 15_455 . ?
Nd1 Ga2 Nd2 70.29(2) 15_456 . ?
Nd1 Ga2 Nd2 70.29(2) 13 . ?
Nd1 Ga2 Nd2 140.195(15) 5_445 . ?
Nd1 Ga2 Nd2 140.195(15) 7_545 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 Ga2 3.1413(5) 13_556 ?
Nd1 Ga2 3.1413(5) 13 ?
Nd1 Ga1 3.2226(7) 13 ?
Nd1 Ga1 3.2226(7) 13_556 ?
Nd1 Ga2 3.2765(10) 5 ?
Nd1 Ga1 3.3421(9) 7 ?
Nd1 Nd2 3.7537(5) 13_556 ?
Nd1 Nd2 3.7537(5) 13 ?
Nd1 Nd1 3.8457(7) 13 ?
Nd1 Nd1 3.8456(7) 13_556 ?
Nd1 Nd2 4.0789(4) . ?
Nd2 Ga1 3.0888(7) 13_556 ?
Nd2 Ga1 3.0888(7) 15_455 ?
Nd2 Ga1 3.0888(7) 15_456 ?
Nd2 Ga1 3.0888(7) 13 ?
Nd2 Ga1 3.3216(10) 7 ?
Nd2 Ga1 3.3216(10) 5_455 ?
Nd2 Ga2 3.3716(14) . ?
Ga1 Ga1 2.5303(10) 11 ?
Ga1 Ga1 2.5303(10) 11_556 ?
Ga2 Ga2 2.5436(14) 9 ?
Ga2 Ga2 2.5436(14) 9_556 ?
