#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/50/2015028.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_2015028
loop_
_publ_author_name
'Feng, Guo-Hua'
'Lacroix-Orio, Laurence'
'Tillard, Monique'
'Belin, Claude'
_publ_section_title
;
 Sm₅Ga₃
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i71
_journal_page_last               i72
_journal_paper_doi               10.1107/S0108270105017324
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Sm5 Ga3'
_chemical_formula_moiety         'Ga3 Sm5'
_chemical_formula_sum            'Ga3 Sm5'
_chemical_formula_weight         960.91
_chemical_name_systematic
;
pentasamarium trigallium
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8026(5)
_cell_length_b                   7.8026(5)
_cell_length_c                   14.1880(9)
_cell_measurement_reflns_used    10930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      3.69
_cell_volume                     863.77(10)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2001)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2001)'
_computing_molecular_graphics    'Please provide missing details'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10930
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    42.511
_exptl_absorpt_correction_T_max  0.247
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[CrysAlis RED (Clark & Reid, 1995; Oxford Diffraction, 2001)]'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular shape'
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.513
_refine_diff_density_min         -2.647
_refine_ls_extinction_coef       0.00135(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.519
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.519
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0260
_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/[σ²(Fo²)+(0.0092P)²+14.6963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                440
_reflns_number_total             440
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            iz1058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               2015028
_cod_database_fobs_code          2015028
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'-y, -x, -z+1/2'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'y, x, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sm1 0.08982(6) 0.92781(6) 0.39884(3) 0.0119(2) Uani d . 1 . . Sm
Sm2 0.2500 0.2500 0.23095(8) 0.0193(3) Uani d S 1 . . Sm
Ga1 -0.2500 0.7500 0.49634(13) 0.0112(4) Uani d S 1 . . Ga
Ga2 0.12980(14) 0.62980(14) 0.2500 0.0101(3) Uani d S 1 . . Ga
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
Sm1 0.0123(3) 0.0122(3) 0.0111(3) 0.00040(17) 0.00101(17) -0.00088(17)
Sm2 0.0125(3) 0.0125(3) 0.0328(6) 0.000 0.000 0.000
Ga1 0.0100(6) 0.0100(6) 0.0138(9) 0.000 0.000 0.000
Ga2 0.0094(4) 0.0094(4) 0.0115(6) 0.0005(6) 0.0000(3) 0.0000(3)
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'
Sm Sm -0.1638 3.4418 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Ga2 Sm2 Ga2 2_565 . 89.570(4)
Ga2 Sm2 Ga2 3 . 170.06(4)
Ga2 Sm2 Ga1 . 2_565 94.97(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm1 Ga2 3_565 3.0737(8) y
Sm1 Ga2 4 3.1432(12) y
Sm1 Ga2 . 3.1565(8) y
Sm1 Ga1 9_576 3.1770(10) y
Sm1 Ga1 . 3.2968(9) y
Sm1 Sm1 9_576 3.3873(10) ?
Sm1 Sm2 2_465 3.5137(8) ?
Sm1 Sm2 1_565 3.6818(9) ?
Sm1 Sm1 3_565 3.7346(10) ?
Sm1 Sm1 15_566 3.9005(9) ?
Sm1 Sm1 7_665 3.9703(7) ?
Sm2 Ga2 . 3.1200(7) y
Sm2 Ga1 2_565 3.225(2) y
Ga2 Ga2 3_565 2.653(3) y
