#------------------------------------------------------------------------------
#$Date: 2021-02-18 12:02:33 +0200 (Thu, 18 Feb 2021) $
#$Revision: 262061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560466.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_1560466
loop_
_publ_author_name
'Iyer, Abishek K.'
'Yin, Wenlong'
'Lee, Emma J.'
'Lin, Xinsong'
'Mar, Arthur'
_publ_section_title
;
 Quaternary rare-earth sulfides RE 3 M 0.5 GeS 7 (RE=La--Nd, Sm; M=Co, Ni)
 and Y 3 Pd 0.5 SiS 7
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              14
_journal_page_last               23
_journal_paper_doi               10.1016/j.jssc.2017.03.009
_journal_volume                  250
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_structural     'Sm3 Co0.5 Ge S7'
_chemical_formula_sum            'Co0.5 Ge S7 Sm3'
_chemical_formula_weight         777.53
_chemical_name_common
'samarium cobalt germanium sulfide (3/0.5/1/7)'
_chemical_name_systematic
'samarium cobalt germanium sulfide (3/0.5/1/7)'
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.9742(14)
_cell_length_b                   9.9742(14)
_cell_length_c                   5.7393(8)
_cell_measurement_reflns_used    3555
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.55
_cell_measurement_theta_min      4.26
_cell_volume                     494.48(12)
_computing_cell_refinement       'Bruker SAINT 8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.34A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.119
_diffrn_reflns_theta_min         2.358
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    22.775
_exptl_absorpt_correction_T_max  0.553
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.222
_exptl_crystal_description       irregular
_exptl_crystal_F_000             687
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.352
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.221
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.00168(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0110P)²+0.1915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0327
_refine_ls_wR_factor_ref         0.0335
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1169
_reflns_number_total             1260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc16.cif
_cod_data_source_block           5
_cod_original_cell_volume        494.48(15)
_cod_original_formula_sum        'Co0.50 Ge S7 Sm3'
_cod_database_code               1560466
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.373
_shelx_estimated_absorpt_t_max   0.494
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.12974(3) 0.35628(3) 0.02297(10) 0.00861(7) Uani 1 1 d . . . . .
Co Co 0.0000 0.0000 0.2524(8) 0.0119(5) Uani 0.5 3 d S T P . .
Ge Ge 0.3333 0.6667 0.60441(17) 0.0078(2) Uani 1 3 d S T P . .
S1 S 0.24657(16) 0.15604(16) 0.0000(3) 0.0117(3) Uani 1 1 d . . . . .
S2 S 0.51932(17) 0.10037(18) 0.2592(2) 0.0089(3) Uani 1 1 d . . . . .
S3 S 0.3333 0.6667 0.2270(4) 0.0095(5) Uani 1 3 d S T P . .
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'
Co Co 0.3494 0.9721 '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'
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
S1 Sm S1 84.85(6) 2 .
S1 Sm S2 105.56(5) 2 5_564
S1 Sm S2 142.16(5) . 5_564
S1 Sm S1 78.64(5) 2 6
S1 Sm S1 78.42(4) . 6
S2 Sm S1 138.88(4) 5_564 6
S1 Sm S2 140.07(5) 2 6_554
S1 Sm S2 73.93(4) . 6_554
S2 Sm S2 75.38(6) 5_564 6_554
S1 Sm S2 127.39(4) 6 6_554
S1 Sm S3 149.44(5) 2 .
S1 Sm S3 117.11(3) . .
S2 Sm S3 70.93(4) 5_564 .
S1 Sm S3 85.07(5) 6 .
S2 Sm S3 69.75(4) 6_554 .
S1 Sm S2 71.94(4) 2 2
S1 Sm S2 144.62(5) . 2
S2 Sm S2 71.55(3) 5_564 2
S1 Sm S2 71.22(4) 6 2
S2 Sm S2 139.91(4) 6_554 2
S3 Sm S2 78.41(3) . 2
S1 Sm S1 74.44(4) 2 6_554
S1 Sm S1 74.25(4) . 6_554
S2 Sm S1 73.88(4) 5_564 6_554
S1 Sm S1 142.93(5) 6 6_554
S2 Sm S1 67.48(4) 6_554 6_554
S3 Sm S1 129.78(5) . 6_554
S2 Sm S1 121.99(4) 2 6_554
S1 Sm Co 48.73(5) 2 .
S1 Sm Co 48.67(5) . .
S2 Sm Co 154.29(5) 5_564 .
S1 Sm Co 47.76(8) 6 .
S2 Sm Co 122.56(4) 6_554 .
S3 Sm Co 130.23(8) . .
S2 Sm Co 96.47(5) 2 .
S1 Sm Co 95.17(8) 6_554 .
S1 Sm Co 47.14(4) 2 4_554
S1 Sm Co 47.09(4) . 4_554
S2 Sm Co 115.84(7) 5_564 4_554
S1 Sm Co 97.17(8) 6 4_554
S2 Sm Co 95.54(5) 6_554 4_554
S3 Sm Co 162.370(17) . 4_554
S2 Sm Co 118.92(4) 2 4_554
S1 Sm Co 45.76(8) 6_554 4_554
Co Sm Co 49.410(10) . 4_554
S1 Co S1 92.60(13) 6 5
S1 Co S1 92.60(13) 6 4
S1 Co S1 92.60(13) 5 4
S1 Co S1 87.75(3) 6 .
S1 Co S1 87.75(3) 5 .
S1 Co S1 179.49(19) 4 .
S1 Co S1 179.49(19) 6 3
S1 Co S1 87.75(3) 5 3
S1 Co S1 87.75(3) 4 3
S1 Co S1 91.89(13) . 3
S1 Co S1 87.75(3) 6 2
S1 Co S1 179.49(19) 5 2
S1 Co S1 87.75(3) 4 2
S1 Co S1 91.89(13) . 2
S1 Co S1 91.89(13) 3 2
S1 Co Co 56.60(10) 6 4
S1 Co Co 56.60(10) 5 4
S1 Co Co 56.60(10) 4 4
S1 Co Co 123.91(9) . 4
S1 Co Co 123.91(9) 3 4
S1 Co Co 123.91(9) 2 4
S1 Co Co 123.40(10) 6 4_554
S1 Co Co 123.40(10) 5 4_554
S1 Co Co 123.40(10) 4 4_554
S1 Co Co 56.09(9) . 4_554
S1 Co Co 56.09(9) 3 4_554
S1 Co Co 56.09(9) 2 4_554
Co Co Co 180.0 4 4_554
S1 Co Sm 126.95(4) 6 2
S1 Co Sm 126.62(4) 5 2
S1 Co Sm 56.32(4) 4 2
S1 Co Sm 123.17(17) . 2
S1 Co Sm 53.01(5) 3 2
S1 Co Sm 53.33(5) 2 2
Co Co Sm 112.91(8) 4 2
Co Co Sm 67.09(8) 4_554 2
S1 Co Sm 126.62(4) 6 3
S1 Co Sm 56.32(4) 5 3
S1 Co Sm 126.95(4) 4 3
S1 Co Sm 53.01(5) . 3
S1 Co Sm 53.33(5) 3 3
S1 Co Sm 123.17(17) 2 3
Co Co Sm 112.91(8) 4 3
Co Co Sm 67.09(8) 4_554 3
Sm Co Sm 105.82(8) 2 3
S1 Co Sm 56.32(4) 6 .
S1 Co Sm 126.95(4) 5 .
S1 Co Sm 126.62(4) 4 .
S1 Co Sm 53.33(5) . .
S1 Co Sm 123.17(17) 3 .
S1 Co Sm 53.01(5) 2 .
Co Co Sm 112.91(8) 4 .
Co Co Sm 67.09(8) 4_554 .
Sm Co Sm 105.82(8) 2 .
Sm Co Sm 105.82(8) 3 .
S1 Co Sm 51.58(5) 6 5
S1 Co Sm 51.91(5) 5 5
S1 Co Sm 120.10(16) 4 5
S1 Co Sm 60.41(4) . 5
S1 Co Sm 128.50(3) 3 5
S1 Co Sm 128.18(3) 2 5
Co Co Sm 63.50(7) 4 5
Co Co Sm 116.50(7) 4_554 5
Sm Co Sm 176.42(15) 2 5
Sm Co Sm 76.204(8) 3 5
Sm Co Sm 76.204(7) . 5
S3 Ge S2 113.57(4) . 4_665
S3 Ge S2 113.57(4) . 5_565
S2 Ge S2 105.07(5) 4_665 5_565
S3 Ge S2 113.57(4) . 6
S2 Ge S2 105.07(5) 4_665 6
S2 Ge S2 105.07(5) 5_565 6
Co S1 Co 67.32(4) 4_554 .
Co S1 Sm 81.28(4) 4_554 3
Co S1 Sm 78.26(4) . 3
Co S1 Sm 81.00(4) 4_554 .
Co S1 Sm 77.99(4) . .
Sm S1 Sm 154.45(6) 3 .
Co S1 Sm 75.93(10) 4_554 5_554
Co S1 Sm 143.24(11) . 5_554
Sm S1 Sm 96.85(5) 3 5_554
Sm S1 Sm 96.53(5) . 5_554
Co S1 Sm 141.14(11) 4_554 5
Co S1 Sm 73.83(10) . 5
Sm S1 Sm 91.30(5) 3 5
Sm S1 Sm 91.03(5) . 5
Sm S1 Sm 142.93(5) 5_554 5
Ge S2 Sm 90.90(5) 4_664 6_655
Ge S2 Sm 88.64(5) 4_664 5
Sm S2 Sm 109.83(5) 6_655 5
Ge S2 Sm 120.22(6) 4_664 3
Sm S2 Sm 143.16(6) 6_655 3
Sm S2 Sm 91.45(4) 5 3
Ge S3 Sm 113.26(5) . .
Ge S3 Sm 113.26(5) . 3_565
Sm S3 Sm 105.44(5) . 3_565
Ge S3 Sm 113.26(5) . 2_665
Sm S3 Sm 105.44(5) . 2_665
Sm S3 Sm 105.44(5) 3_565 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm S1 2.7590(14) 2
Sm S1 2.7734(14) .
Sm S2 2.8392(15) 5_564
Sm S1 2.901(2) 6
Sm S2 2.9269(16) 6_554
Sm S3 2.9651(11) .
Sm S2 2.9885(15) 2
Sm S1 3.151(2) 6_554
Sm Co 3.3820(19) .
Sm Co 3.481(2) 4_554
Co S1 2.581(3) 6
Co S1 2.581(3) 5
Co S1 2.581(3) 4
Co S1 2.596(3) .
Co S1 2.597(3) 3
Co S1 2.596(3) 2
Co Co 2.8696(4) 4
Co Co 2.8697(4) 4_554
Co Sm 3.3820(19) 2
Co Sm 3.3820(19) 3
Co Sm 3.481(2) 5
Ge S3 2.166(3) .
Ge S2 2.2211(16) 4_665
Ge S2 2.2211(16) 5_565
Ge S2 2.2211(16) 6
S1 Co 2.581(3) 4_554
S1 Sm 2.7590(14) 3
S1 Sm 2.901(2) 5_554
S1 Sm 3.151(2) 5
S2 Ge 2.2211(16) 4_664
S2 Sm 2.8392(15) 6_655
S2 Sm 2.9269(16) 5
S2 Sm 2.9885(15) 3
S3 Sm 2.9651(11) 3_565
S3 Sm 2.9651(11) 2_665
