Structural Versatility of the ε-SmGax Phase: X-Ray, Electron Diffraction, and DFT Studies
Monique Tillard; David Zitoun; Claude Belin; Inorganic Chemistry 48 (2009) 2399–2406; doi:10.1021/ic801379c

data_4301649
_publ_contact_author_address
;
Agr\'egats, Interfaces, Mat\'eriaux pour l'\'Energie
Institut Charles Gerhardt, UMR 5253 CNRS UM2, CC015,
Universit\'e de Montpellier 2, Sciences et Techniques du Languedoc, 
2 Place Eug\`ene Bataillon, 34095 Montpellier Cedex 5 
France
;
_publ_contact_author_email       mtillard@univ-montp2.fr
_publ_contact_author_fax         '33 (0)467 14 33 04  '
_publ_contact_author_name        'Monique TILLARD'
_publ_contact_author_phone       '33 (0)467 14 48 97  '
_publ_section_title
;
Structural Versatility of the \e-SmGax Phase: X-Ray, Electron Diffraction,
and DFT Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2399
_journal_page_last               2406
_journal_paper_doi               10.1021/ic801379c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'Sm0.98 Ga3.57'
_chemical_formula_sum            'Ga3.57 Sm0.98'
_chemical_formula_weight         396.53
_chemical_name_common            'Sm Ga3.64'
_chemical_name_systematic        samarium-gallium
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      69
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   8.4929(10)
_cell_length_b                   14.912(2)
_cell_length_c                   17.080(2)
_cell_measurement_reflns_used    37159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.99
_cell_measurement_theta_min      3.01
_cell_volume                     2163.1(5)
_computing_cell_refinement       'CrysAlisRed 171 Oxford Diffraction, 2004'
_computing_data_collection       'CrysAlis 171 Oxford Diffraction, 2004'
_computing_data_reduction        'CrysAlisRed 171 Oxford Diffraction, 2004'
_computing_molecular_graphics    'ORTEP-3 for Windows v.1.075, Farrugia 2002'
_computing_publication_material  'WinGX, Farrugia 1999'
_computing_structure_refinement  'SHELXL-97, Sheldrick, 1997'
_computing_structure_solution    'SHELXS-97, Sheldrick, 1997'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9183
_diffrn_reflns_theta_full        32.48
_diffrn_reflns_theta_max         32.48
_diffrn_reflns_theta_min         2.73
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    41.829
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The reflections were corrected for absorption effects using the SCALE3ABS 
numerical procedure included in the CrysAlis RED software.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4118
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         5.367
_refine_diff_density_min         -3.175
_refine_diff_density_rms         0.514
_refine_ls_extinction_coef       0.00011(1)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+425.8884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                860
_reflns_number_total             1033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801379c_si_001_2.cif
_cod_data_source_block           SmGa3.64_Fmmm
_cod_original_cell_volume        2163.2(5)
_cod_original_formula_sum        'Sm0.98 Ga3.57'
_cod_database_code               4301649