#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/78/2207875.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_2207875
loop_
_publ_author_name
'Xia, Sheng-Qing'
'Lins, Daniel'
'Bobev, Svilen'
_publ_section_title
;
 SmAl~2.64(4)~Ge~0.36(4)~, with the hexagonal Ni₃Sn structure type
;
_journal_coeditor_code           SG6046
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i10
_journal_page_last               i12
_journal_paper_doi               10.1107/S1600536805040882
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Sm Al2.64 Ge0.36'
_chemical_formula_moiety         'Sm Al2.64 Ge0.36'
_chemical_formula_sum            'Al2.65 Ge0.35 Sm'
_chemical_formula_weight         247.5
_chemical_name_systematic
;
samarium aluminium germanium
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.318(3)
_cell_length_b                   6.318(3)
_cell_length_c                   4.583(5)
_cell_measurement_reflns_used    605
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      3.72
_cell_volume                     158.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX SMART CCD are-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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            605
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         3.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.272
_exptl_absorpt_correction_T_max  0.368
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             215.5
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.266
_refine_ls_extinction_coef       0.057(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2001)'
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         84
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0198
_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)+(0.0365P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                80
_reflns_number_total             84
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sg6046.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        158.42(19)
_cod_database_code               2207875
_cod_database_fobs_code          2207875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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_type_symbol
Sm 0.3333 0.6667 0.2500 0.0081(5) Uani d S 1 Sm
Al 0.8570(3) 0.7141(6) 0.2500 0.0083(12) Uani d SP 0.881(12) Al
Ge 0.8570(3) 0.7141(6) 0.2500 0.0083(12) Uani d SP 0.119(12) Ge
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
Sm 0.0065(5) 0.0065(5) 0.0113(6) 0.0033(3) 0.000 0.000
Al 0.0087(15) 0.0099(16) 0.0067(16) 0.0050(8) 0.000 0.000
Ge 0.0087(15) 0.0099(16) 0.0067(16) 0.0050(8) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
Ge Ge 0.1547 1.8001 '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
Ge Sm Ge 14_566 13_665 140.69(4)
Ge Sm Al 14_566 14_566 0.00(11)
Ge Sm Al 13_665 14_566 140.69(4)
Ge Sm Al 14_566 13_665 140.69(4)
Ge Sm Al 13_665 13_665 0.00(17)
Al Sm Al 14_566 13_665 140.69(4)
Ge Sm Ge 14_566 15_556 71.26(8)
Ge Sm Ge 13_665 15_556 140.69(4)
Al Sm Ge 14_566 15_556 71.26(8)
Al Sm Ge 13_665 15_556 140.69(4)
Ge Sm Ge 14_566 15 140.69(4)
Ge Sm Ge 13_665 15 71.26(8)
Al Sm Ge 14_566 15 140.69(4)
Al Sm Ge 13_665 15 71.26(8)
Ge Sm Ge 15_556 15 95.45(10)
Ge Sm Al 14_566 15_556 71.26(8)
Ge Sm Al 13_665 15_556 140.69(4)
Al Sm Al 14_566 15_556 71.26(8)
Al Sm Al 13_665 15_556 140.69(4)
Ge Sm Al 15_556 15_556 0.0
Ge Sm Al 15 15_556 95.45(10)
Ge Sm Al 14_566 15 140.69(4)
Ge Sm Al 13_665 15 71.26(8)
Al Sm Al 14_566 15 140.69(4)
Al Sm Al 13_665 15 71.26(8)
Ge Sm Al 15_556 15 95.45(10)
Ge Sm Al 15 15 0.0
Al Sm Al 15_556 15 95.45(10)
Ge Sm Al 14_566 13_666 71.26(8)
Ge Sm Al 13_665 13_666 95.45(11)
Al Sm Al 14_566 13_666 71.26(8)
Al Sm Al 13_665 13_666 95.45(11)
Ge Sm Al 15_556 13_666 71.26(8)
Ge Sm Al 15 13_666 140.69(4)
Al Sm Al 15_556 13_666 71.26(8)
Al Sm Al 15 13_666 140.69(4)
Ge Sm Ge 14_566 14_565 95.45(11)
Ge Sm Ge 13_665 14_565 71.26(8)
Al Sm Ge 14_566 14_565 95.45(11)
Al Sm Ge 13_665 14_565 71.26(8)
Ge Sm Ge 15_556 14_565 140.69(4)
Ge Sm Ge 15 14_565 71.26(8)
Al Sm Ge 15_556 14_565 140.69(4)
Al Sm Ge 15 14_565 71.26(8)
Al Sm Ge 13_666 14_565 140.69(4)
Ge Sm Ge 14_566 13_666 71.26(8)
Ge Sm Ge 13_665 13_666 95.45(11)
Al Sm Ge 14_566 13_666 71.26(8)
Al Sm Ge 13_665 13_666 95.45(11)
Ge Sm Ge 15_556 13_666 71.26(8)
Ge Sm Ge 15 13_666 140.69(4)
Al Sm Ge 15_556 13_666 71.26(8)
Al Sm Ge 15 13_666 140.69(4)
Al Sm Ge 13_666 13_666 0.00(17)
Ge Sm Ge 14_565 13_666 140.69(4)
Ge Sm Al 14_566 14_565 95.45(11)
Ge Sm Al 13_665 14_565 71.26(8)
Al Sm Al 14_566 14_565 95.45(11)
Al Sm Al 13_665 14_565 71.26(8)
Ge Sm Al 15_556 14_565 140.69(4)
Ge Sm Al 15 14_565 71.26(8)
Al Sm Al 15_556 14_565 140.69(4)
Al Sm Al 15 14_565 71.26(8)
Al Sm Al 13_666 14_565 140.69(4)
Ge Sm Al 14_565 14_565 0.00(4)
Ge Sm Al 13_666 14_565 140.69(4)
Ge Al Al 2_765 2_765 0.00(13)
Ge Al Ge 2_765 3_675 60.0
Al Al Ge 2_765 3_675 60.0
Ge Al Al 2_765 3_675 60.0
Al Al Al 2_765 3_675 60.0
Ge Al Al 3_675 3_675 0.00(7)
Ge Al Ge 2_765 15_656 60.77(5)
Al Al Ge 2_765 15_656 60.77(5)
Ge Al Ge 3_675 15_656 90.0
Al Al Ge 3_675 15_656 90.0
Ge Al Al 2_765 15_656 60.77(5)
Al Al Al 2_765 15_656 60.77(5)
Ge Al Al 3_675 15_656 90.0
Al Al Al 3_675 15_656 90.0
Ge Al Al 15_656 15_656 0.000(9)
Ge Al Ge 2_765 14_566 90.0000(10)
Al Al Ge 2_765 14_566 90.0000(10)
Ge Al Ge 3_675 14_566 60.78(5)
Al Al Ge 3_675 14_566 60.78(5)
Ge Al Ge 15_656 14_566 58.45(10)
Al Al Ge 15_656 14_566 58.45(10)
Ge Al Al 2_765 14_566 90.0000(10)
Al Al Al 2_765 14_566 90.0000(10)
Ge Al Al 3_675 14_566 60.78(5)
Al Al Al 3_675 14_566 60.78(5)
Ge Al Al 15_656 14_566 58.45(10)
Al Al Al 15_656 14_566 58.45(10)
Ge Al Al 14_566 14_566 0.00(13)
Ge Al Ge 2_765 14_565 90.0
Al Al Ge 2_765 14_565 90.0
Ge Al Ge 3_675 14_565 60.78(5)
Al Al Ge 3_675 14_565 60.78(5)
Ge Al Ge 15_656 14_565 147.25(5)
Al Al Ge 15_656 14_565 147.25(5)
Ge Al Ge 14_566 14_565 111.37(12)
Al Al Ge 14_566 14_565 111.37(12)
Ge Al Al 2_765 14_565 90.0
Al Al Al 2_765 14_565 90.0
Ge Al Al 3_675 14_565 60.78(5)
Al Al Al 3_675 14_565 60.78(5)
Ge Al Al 15_656 14_565 147.25(5)
Al Al Al 15_656 14_565 147.25(5)
Ge Al Al 14_566 14_565 111.37(12)
Al Al Al 14_566 14_565 111.37(12)
Ge Al Al 14_565 14_565 0.00(6)
Ge Al Ge 2_765 15_655 60.77(5)
Al Al Ge 2_765 15_655 60.77(5)
Ge Al Ge 3_675 15_655 90.0
Al Al Ge 3_675 15_655 90.0
Ge Al Ge 15_656 15_655 111.37(12)
Al Al Ge 15_656 15_655 111.37(12)
Ge Al Ge 14_566 15_655 147.25(5)
Al Al Ge 14_566 15_655 147.25(5)
Ge Al Ge 14_565 15_655 58.45(10)
Al Al Ge 14_565 15_655 58.45(10)
Ge Al Al 2_765 15_655 60.77(5)
Al Al Al 2_765 15_655 60.77(5)
Ge Al Al 3_675 15_655 90.0
Al Al Al 3_675 15_655 90.0
Ge Al Al 15_656 15_655 111.37(12)
Al Al Al 15_656 15_655 111.37(12)
Ge Al Al 14_566 15_655 147.25(5)
Al Al Al 14_566 15_655 147.25(5)
Ge Al Al 14_565 15_655 58.45(10)
Al Al Al 14_565 15_655 58.45(10)
Ge Al Al 15_655 15_655 0.00(6)
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
Sm Ge 14_566 3.097(3) ?
Sm Ge 13_665 3.097(3) ?
Sm Al 14_566 3.097(3) ?
Sm Al 13_665 3.097(3) ?
Sm Ge 15_556 3.097(3) ?
Sm Ge 15 3.097(3) ?
Sm Al 15_556 3.097(3) ?
Sm Al 15 3.097(3) y
Sm Al 13_666 3.097(3) ?
Sm Ge 14_565 3.097(3) ?
Sm Ge 13_666 3.097(3) ?
Sm Al 14_565 3.097(3) ?
Al Ge 2_765 2.709(6) ?
Al Al 2_765 2.709(6) y
Al Ge 3_675 2.709(5) ?
Al Al 3_675 2.709(5) ?
Al Ge 15_656 2.775(3) ?
Al Al 15_656 2.775(3) ?
Al Ge 14_566 2.775(3) ?
Al Al 14_566 2.775(3) y
Al Ge 14_565 2.775(3) ?
Al Al 14_565 2.775(3) ?
Al Ge 15_655 2.775(3) ?
Al Al 15_655 2.775(3) ?
