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_4301648
_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         'Ga2.83 Sm1.06'
_chemical_formula_sum            'Ga2.83 Sm1.06'
_chemical_formula_weight         355.91
_chemical_name_common            'Sm Ga2.67'
_chemical_name_systematic        samarium-gallium
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      190
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_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                120.00
_cell_formula_units_Z            15
_cell_length_a                   12.861(2)
_cell_length_b                   12.861(2)
_cell_length_c                   8.4402(8)
_cell_measurement_reflns_used    19637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.49
_cell_measurement_theta_min      3.03
_cell_volume                     1209.0(3)
_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_detector_area_resol_mean 17
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19637
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    42.018
_exptl_absorpt_correction_T_max  0.239
_exptl_absorpt_correction_T_min  0.042
_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    7.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2297
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.406
_refine_diff_density_min         -3.714
_refine_diff_density_rms         0.585
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(9)
_refine_ls_extinction_coef       0.00009(6)
_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   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0540
_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^)+(0.1075P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                985
_reflns_number_total             1466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801379c_si_001_1.cif
_cod_data_source_block           datahex128
_cod_original_cell_volume        1209.1(3)
_cod_database_code               4301648