#------------------------------------------------------------------------------
#$Date: 2021-05-18 10:48:22 +0200 (mar 18 de may de 2021) $
#$Revision: 265299 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/26/1562645.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_1562645
loop_
_publ_author_name
'Yin, Wenlong'
'Wang, Wendong'
'Kang, Lei'
'Lin, Zheshuai'
'Feng, Kai'
'Shi, Youguo'
'Hao, Wenyu'
'Yao, Jiyong'
'Wu, Yicheng'
_publ_section_title
;
 Ln3FeGaQ7: A new series of transition-metal rare-earth chalcogenides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              269
_journal_page_last               275
_journal_paper_doi               10.1016/j.jssc.2013.03.029
_journal_volume                  202
_journal_year                    2013
_chemical_formula_sum            'Fe Ga S7 Sm3'
_chemical_formula_weight         801.04
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.7876(2)
_cell_length_b                   9.7876(2)
_cell_length_c                   6.0989(2)
_cell_measurement_reflns_used    2047
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2822
_cell_measurement_theta_min      3.3336
_cell_volume                     505.98(2)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2777
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    22.536
_exptl_absorpt_correction_T_max  0.352
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.2650
_exptl_crystal_size_mid          0.0570
_exptl_crystal_size_min          0.0480
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_extinction_coef       0.0116(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         607
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0203
_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)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0463
_reflns_number_gt                595
_reflns_number_total             607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-202-269.cif
_cod_data_source_block           Sm3FeGaS7
_cod_original_sg_symbol_H-M      P63
_cod_database_code               1562645
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'
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 0.37634(4) 0.22504(4) 0.31816(13) 0.01113(16) Uani 1 1 d . . .
Ga Ga 0.3333 0.6667 0.3944(2) 0.0101(4) Uani 1 3 d S . .
Fe Fe 0.0000 0.0000 0.0094(4) 0.0157(5) Uani 1 3 d S . .
S1 S 0.5201(2) 0.0902(2) 0.0479(4) 0.0101(4) Uani 1 1 d . . .
S2 S 0.3333 0.6667 0.0285(6) 0.0095(7) Uani 1 3 d S . .
S3 S 0.0990(2) 0.2383(2) 0.2496(4) 0.0116(4) Uani 1 1 d . . .
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 0.0085(2) 0.0114(2) 0.0122(2) -0.0002(2) 0.0006(2) 0.00399(15)
Ga 0.0120(5) 0.0120(5) 0.0062(8) 0.000 0.000 0.0060(2)
Fe 0.0143(6) 0.0143(6) 0.0185(15) 0.000 0.000 0.0072(3)
S1 0.0092(9) 0.0091(9) 0.0092(11) 0.0002(8) -0.0007(8) 0.0024(7)
S2 0.0113(10) 0.0113(10) 0.0058(18) 0.000 0.000 0.0057(5)
S3 0.0089(9) 0.0108(9) 0.0147(11) 0.0022(8) 0.0009(8) 0.0047(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S2 Sm S1 79.91(7) 4_665 3_665
S2 Sm S3 150.60(7) 4_665 .
S1 Sm S3 96.38(6) 3_665 .
S2 Sm S3 86.06(8) 4_665 5
S1 Sm S3 143.92(6) 3_665 5
S3 Sm S3 80.02(6) . 5
S2 Sm S3 126.25(5) 4_665 3
S1 Sm S3 135.44(7) 3_665 3
S3 Sm S3 76.35(8) . 3
S3 Sm S3 79.01(6) 5 3
S2 Sm S1 78.44(7) 4_665 .
S1 Sm S1 78.59(8) 3_665 .
S3 Sm S1 129.78(7) . .
S3 Sm S1 130.83(6) 5 .
S3 Sm S1 73.79(5) 3 .
S2 Sm S1 76.51(5) 4_665 6
S1 Sm S1 72.74(3) 3_665 6
S3 Sm S1 74.58(6) . 6
S3 Sm S1 71.71(6) 5 6
S3 Sm S1 141.59(6) 3 6
S1 Sm S1 144.61(5) . 6
S2 Sm Fe 130.63(8) 4_665 4
S1 Sm Fe 144.00(5) 3_665 4
S3 Sm Fe 47.63(5) . 4
S3 Sm Fe 45.86(5) 5 4
S3 Sm Fe 47.37(4) 3 4
S1 Sm Fe 121.09(4) . 4
S1 Sm Fe 94.25(4) 6 4
S2 Ga S1 114.28(7) . 4_665
S2 Ga S1 114.28(7) . 5_565
S1 Ga S1 104.27(8) 4_665 5_565
S2 Ga S1 114.28(7) . 6
S1 Ga S1 104.27(8) 4_665 6
S1 Ga S1 104.27(8) 5_565 6
S3 Fe S3 89.21(9) 3 2
S3 Fe S3 89.21(9) 3 .
S3 Fe S3 89.21(9) 2 .
S3 Fe S3 92.33(4) 3 4_554
S3 Fe S3 92.33(4) 2 4_554
S3 Fe S3 177.84(11) . 4_554
S3 Fe S3 177.84(11) 3 6_554
S3 Fe S3 92.33(4) 2 6_554
S3 Fe S3 92.33(4) . 6_554
S3 Fe S3 86.10(9) 4_554 6_554
S3 Fe S3 92.33(4) 3 5_554
S3 Fe S3 177.84(11) 2 5_554
S3 Fe S3 92.33(4) . 5_554
S3 Fe S3 86.10(9) 4_554 5_554
S3 Fe S3 86.10(9) 6_554 5_554
S3 Fe Sm 124.80(5) 3 4_554
S3 Fe Sm 55.80(5) 2 4_554
S3 Fe Sm 126.23(5) . 4_554
S3 Fe Sm 53.81(5) 4_554 4_554
S3 Fe Sm 55.21(4) 6_554 4_554
S3 Fe Sm 122.05(8) 5_554 4_554
S3 Fe Sm 126.23(5) 3 6_554
S3 Fe Sm 124.80(5) 2 6_554
S3 Fe Sm 55.80(5) . 6_554
S3 Fe Sm 122.05(8) 4_554 6_554
S3 Fe Sm 53.81(5) 6_554 6_554
S3 Fe Sm 55.21(4) 5_554 6_554
Sm Fe Sm 108.97(4) 4_554 6_554
S3 Fe Sm 55.80(5) 3 5_554
S3 Fe Sm 126.23(5) 2 5_554
S3 Fe Sm 124.80(5) . 5_554
S3 Fe Sm 55.21(4) 4_554 5_554
S3 Fe Sm 122.05(8) 6_554 5_554
S3 Fe Sm 53.81(5) 5_554 5_554
Sm Fe Sm 108.97(4) 4_554 5_554
Sm Fe Sm 108.97(4) 6_554 5_554
Ga S1 Sm 89.45(7) 4_664 2_655
Ga S1 Sm 87.32(6) 4_664 .
Sm S1 Sm 98.79(7) 2_655 .
Ga S1 Sm 119.02(9) 4_664 5_554
Sm S1 Sm 147.76(7) 2_655 5_554
Sm S1 Sm 97.44(6) . 5_554
Ga S2 Sm 117.28(7) . 5_564
Ga S2 Sm 117.28(7) . 6_554
Sm S2 Sm 100.66(9) 5_564 6_554
Ga S2 Sm 117.28(7) . 4_664
Sm S2 Sm 100.66(9) 5_564 4_664
Sm S2 Sm 100.66(9) 6_554 4_664
Fe S3 Fe 73.80(5) . 4
Fe S3 Sm 88.68(6) . .
Fe S3 Sm 78.56(5) 4 .
Fe S3 Sm 78.34(7) . 6_554
Fe S3 Sm 152.13(9) 4 6_554
Sm S3 Sm 102.00(7) . 6_554
Fe S3 Sm 87.32(6) . 2
Fe S3 Sm 77.42(5) 4 2
Sm S3 Sm 155.82(9) . 2
Sm S3 Sm 100.52(7) 6_554 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm S2 2.7984(18) 4_665
Sm S1 2.794(2) 3_665
Sm S3 2.8126(19) .
Sm S3 2.884(2) 5
Sm S3 2.8739(19) 3
Sm S1 2.880(2) .
Sm S1 3.011(2) 6
Sm Fe 3.4156(9) 4
Ga S2 2.232(4) .
Ga S1 2.276(2) 4_665
Ga S1 2.276(2) 5_565
Ga S1 2.276(2) 6
Fe S3 2.503(2) 3
Fe S3 2.503(2) 2
Fe S3 2.503(2) .
Fe S3 2.575(2) 4_554
Fe S3 2.575(2) 6_554
Fe S3 2.575(2) 5_554
Fe Sm 3.4156(8) 4_554
Fe Sm 3.4156(8) 6_554
Fe Sm 3.4156(8) 5_554
S1 Ga 2.276(2) 4_664
S1 Sm 2.794(2) 2_655
S1 Sm 3.011(2) 5_554
S2 Sm 2.7984(18) 5_564
S2 Sm 2.7984(18) 6_554
S2 Sm 2.7984(18) 4_664
S3 Fe 2.575(2) 4
S3 Sm 2.884(2) 6_554
S3 Sm 2.8739(19) 2
