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#$Date: 2016-03-22 23:36:03 +0100 (mar 22 de mar de 2016) $
#$Revision: 179118 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/80/4308095.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4308095
loop_
_publ_author_name
'YongZhong Jia'
'Claude Belin'
'Monique Tillard'
'Laurence Lacroix-Orio'
'David Zitoun'
'GuoHua Feng'
_publ_contact_author_address
;
Institut Charles Gerhardt  UMR 5253
AIME, CC15
Université de Montpellier II
Sciences et Techniques du Languedoc
2 Place Eugène Bataillon 
34095 Montpellier Cédex 5
France
;
_publ_contact_author_email       mtillard@univ-montp2.fr
_publ_contact_author_fax         330467143304
_publ_contact_author_name        'Monique TILLARD / Claude BELIN'
_publ_contact_author_phone       330467144897
_publ_section_title
;
Three Novel Phases in the Sm-Co-Ga System. Syntheses, Crystal and
Electronic Structures, and Electrical and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4177
_journal_page_last               4186
_journal_paper_doi               10.1021/ic0700755
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Co Ga4 Sm'
_chemical_formula_sum            'Co Ga4 Sm'
_chemical_formula_weight         488.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   4.1246(6)
_cell_length_b                   15.608(2)
_cell_length_c                   6.4556(9)
_cell_measurement_reflns_used    3511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.24
_cell_measurement_theta_min      4.10
_cell_volume                     415.59(10)
_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 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3511
_diffrn_reflns_theta_full        32.24
_diffrn_reflns_theta_max         32.24
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    43.129
_exptl_absorpt_correction_T_max  0.039
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             851
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.386
_refine_ls_extinction_coef       0.0004(1)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0269
_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)+(0.0226P)²+4.9834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                380
_reflns_number_total             423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0700755-file003_2.cif
_cod_data_source_block           SmCoGa4
_cod_database_code               4308095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.0000 0.88343(4) 0.2500 0.00848(17) Uani 1 4 d S . .
Ga1 Ga 0.0000 0.31164(6) -0.05124(14) 0.0107(2) Uani 1 2 d S . .
Ga2 Ga 0.0000 0.07626(9) 0.2500 0.0135(3) Uani 1 4 d S . .
Co Co 0.0000 0.22416(11) 0.2500 0.0140(4) Uani 1 4 d S . .
Ga3 Ga 0.5000 0.0000 0.0000 0.0128(3) Uani 1 4 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sm 0.0071(3) 0.0092(3) 0.0091(3) 0.000 0.000 0.000
Ga1 0.0080(4) 0.0148(5) 0.0093(4) -0.0020(3) 0.000 0.000
Ga2 0.0138(6) 0.0148(6) 0.0119(6) 0.000 0.000 0.000
Co 0.0129(8) 0.0133(7) 0.0157(7) 0.000 0.000 0.000
Ga3 0.0099(6) 0.0124(6) 0.0160(6) 0.0020(5) 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
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm Ga2 3.0097(15) 1_565 ?
Sm Ga1 3.0480(7) 5_455 ?
Sm Ga3 3.1888(4) 2_665 ?
Sm Co 3.2300(14) 5 ?
Sm Ga2 3.2886(5) 9_566 ?
Ga1 Co 2.3761(13) . ?
Ga1 Co 2.4923(7) 13_455 ?
Ga1 Ga1 2.5662(18) 10 ?
Ga1 Ga1 2.8970(13) 13 ?
Ga1 Sm 3.3039(11) 9_565 ?
Ga2 Co 2.308(2) . ?
Ga2 Ga3 2.8765(6) . ?
