#------------------------------------------------------------------------------
#$Date: 2021-02-18 11:53:46 +0200 (Thu, 18 Feb 2021) $
#$Revision: 262058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560463.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_1560463
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     'Ce3 Co0.50 Ge S7'
_chemical_formula_sum            'Ce3 Co0.5 Ge S7'
_chemical_formula_weight         746.83
_chemical_name_common
'cerium cobalt germanium sulphide (3/0.5/1/7)'
_chemical_name_systematic
'cerium cobalt germanium sulphide (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                   10.206(3)
_cell_length_b                   10.206(3)
_cell_length_c                   5.7906(17)
_cell_measurement_reflns_used    1238
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      4.21
_cell_volume                     522.4(3)
_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  0.0996
_diffrn_reflns_av_unetI/netI     0.0631
_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            7595
_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         33.183
_diffrn_reflns_theta_min         2.304
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.767
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.748
_exptl_crystal_description       irregular
_exptl_crystal_F_000             663
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.043
_refine_diff_density_max         3.201
_refine_diff_density_min         -2.087
_refine_diff_density_rms         0.424
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1335
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0431
_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)+(0.0365P)²+1.4792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1064
_reflns_number_total             1335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc13.cif
_cod_data_source_block           2
_cod_original_formula_sum        'Ce3 Co0.50 Ge S7'
_cod_database_code               1560463
_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   0.489
_shelx_estimated_absorpt_t_max   0.515
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
Ce Ce 0.12822(7) 0.35708(7) 0.0160(3) 0.01239(17) Uani 1 1 d . . . . .
Co Co 0.0000 0.0000 0.2499(18) 0.0098(10) Uani 0.5 3 d S T P . .
Ge Ge 0.3333 0.6667 0.5976(4) 0.0125(5) Uani 1 3 d S T P . .
S1 S 0.2421(4) 0.1551(3) 0.0000(9) 0.0161(6) Uani 1 1 d . . . . .
S2 S 0.5200(4) 0.1041(4) 0.2467(6) 0.0136(6) Uani 1 1 d . . . . .
S3 S 0.3333 0.6667 0.2225(10) 0.0138(11) 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'
Ce Ce -0.2486 2.6331 '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 Ce S1 83.18(13) 2 .
S1 Ce S2 107.86(11) 2 5_564
S1 Ce S2 142.50(13) . 5_564
S1 Ce S1 76.90(11) 2 6
S1 Ce S1 76.88(11) . 6
S2 Ce S1 140.02(10) 5_564 6
S1 Ce S2 140.02(12) 2 6_554
S1 Ce S2 74.98(10) . 6_554
S2 Ce S2 74.20(13) 5_564 6_554
S1 Ce S2 127.91(9) 6 6_554
S1 Ce S3 149.99(11) 2 .
S1 Ce S3 116.83(8) . .
S2 Ce S3 70.73(11) 5_564 .
S1 Ce S3 85.84(13) 6 .
S2 Ce S3 69.61(11) 6_554 .
S1 Ce S2 71.80(10) 2 2
S1 Ce S2 143.68(12) . 2
S2 Ce S2 72.05(6) 5_564 2
S1 Ce S2 72.17(10) 6 2
S2 Ce S2 140.15(9) 6_554 2
S3 Ce S2 79.66(8) . 2
S1 Ce S1 74.08(10) 2 6_554
S1 Ce S1 74.07(11) . 6_554
S2 Ce S1 74.91(10) 5_564 6_554
S1 Ce S1 140.82(11) 6 6_554
S2 Ce S1 67.95(9) 6_554 6_554
S3 Ce S1 130.88(12) . 6_554
S2 Ce S1 121.20(9) 2 6_554
S1 Ce Co 47.53(10) 2 .
S1 Ce Co 47.52(10) . .
S2 Ce Co 155.37(10) 5_564 .
S1 Ce Co 46.88(17) 6 .
S2 Ce Co 122.48(9) 6_554 .
S3 Ce Co 129.93(18) . .
S2 Ce Co 96.57(11) 2 .
S1 Ce Co 93.94(17) 6_554 .
S1 Ce Co 46.58(10) 2 4_554
S1 Ce Co 46.58(10) . 4_554
S2 Ce Co 116.82(16) 5_564 4_554
S1 Ce Co 95.56(16) 6 4_554
S2 Ce Co 95.73(12) 6_554 4_554
S3 Ce Co 161.76(3) . 4_554
S2 Ce Co 118.12(8) 2 4_554
S1 Ce Co 45.26(16) 6_554 4_554
Co Ce Co 48.68(2) . 4_554
S1 Co S1 92.2(3) . 3
S1 Co S1 92.2(3) . 2
S1 Co S1 92.2(3) 3 2
S1 Co S1 87.85(5) . 6
S1 Co S1 180.0(4) 3 6
S1 Co S1 87.85(5) 2 6
S1 Co S1 87.85(5) . 5
S1 Co S1 87.85(5) 3 5
S1 Co S1 180.0(4) 2 5
S1 Co S1 92.1(3) 6 5
S1 Co S1 180.0(4) . 4
S1 Co S1 87.85(5) 3 4
S1 Co S1 87.85(5) 2 4
S1 Co S1 92.1(3) 6 4
S1 Co S1 92.1(3) 5 4
S1 Co Co 56.3(2) . 4_554
S1 Co Co 56.3(2) 3 4_554
S1 Co Co 56.3(2) 2 4_554
S1 Co Co 123.7(2) 6 4_554
S1 Co Co 123.7(2) 5 4_554
S1 Co Co 123.7(2) 4 4_554
S1 Co Co 123.7(2) . 4
S1 Co Co 123.7(2) 3 4
S1 Co Co 123.7(2) 2 4
S1 Co Co 56.3(2) 6 4
S1 Co Co 56.3(2) 5 4
S1 Co Co 56.3(2) 4 4
Co Co Co 180.0 4_554 4
S1 Co Ce 123.3(4) . 2
S1 Co Ce 53.16(11) 3 2
S1 Co Ce 53.19(11) 2 2
S1 Co Ce 126.85(8) 6 2
S1 Co Ce 126.82(9) 5 2
S1 Co Ce 56.69(11) 4 2
Co Co Ce 67.05(16) 4_554 2
Co Co Ce 112.95(16) 4 2
S1 Co Ce 53.16(11) . 3
S1 Co Ce 53.19(11) 3 3
S1 Co Ce 123.3(4) 2 3
S1 Co Ce 126.82(9) 6 3
S1 Co Ce 56.69(11) 5 3
S1 Co Ce 126.85(8) 4 3
Co Co Ce 67.05(16) 4_554 3
Co Co Ce 112.95(16) 4 3
Ce Co Ce 105.78(18) 2 3
S1 Co Ce 53.19(11) . .
S1 Co Ce 123.3(4) 3 .
S1 Co Ce 53.16(11) 2 .
S1 Co Ce 56.69(11) 6 .
S1 Co Ce 126.85(8) 5 .
S1 Co Ce 126.82(9) 4 .
Co Co Ce 67.05(16) 4_554 .
Co Co Ce 112.95(16) 4 .
Ce Co Ce 105.78(18) 2 .
Ce Co Ce 105.78(18) 3 .
S1 Co Ce 59.45(11) . 5
S1 Co Ce 128.01(8) 3 5
S1 Co Ce 127.98(7) 2 5
S1 Co Ce 51.98(11) 6 5
S1 Co Ce 52.01(11) 5 5
S1 Co Ce 120.5(4) 4 5
Co Co Ce 115.73(15) 4_554 5
Co Co Ce 64.27(15) 4 5
Ce Co Ce 177.2(3) 2 5
Ce Co Ce 75.791(14) 3 5
Ce Co Ce 75.790(14) . 5
S3 Ge S2 112.80(11) . 4_665
S3 Ge S2 112.80(11) . 5_565
S2 Ge S2 105.94(12) 4_665 5_565
S3 Ge S2 112.80(11) . 6
S2 Ge S2 105.94(12) 4_665 6
S2 Ge S2 105.94(12) 5_565 6
Co S1 Co 67.46(8) . 4_554
Co S1 Ce 79.31(9) . 3
Co S1 Ce 81.43(10) 4_554 3
Co S1 Ce 79.29(10) . .
Co S1 Ce 81.41(10) 4_554 .
Ce S1 Ce 156.46(13) 3 .
Co S1 Ce 143.9(2) . 5_554
Co S1 Ce 76.4(2) 4_554 5_554
Ce S1 Ce 95.77(13) 3 5_554
Ce S1 Ce 95.74(12) . 5_554
Co S1 Ce 75.3(2) . 5
Co S1 Ce 142.8(2) 4_554 5
Ce S1 Ce 91.99(12) 3 5
Ce S1 Ce 91.97(12) . 5
Ce S1 Ce 140.82(11) 5_554 5
Ge S2 Ce 91.02(12) 4_664 6_655
Ge S2 Ce 88.82(11) 4_664 5
Ce S2 Ce 109.81(12) 6_655 5
Ge S2 Ce 122.15(15) 4_664 3
Ce S2 Ce 141.40(12) 6_655 3
Ce S2 Ce 91.53(10) 5 3
Ge S3 Ce 113.24(11) . .
Ge S3 Ce 113.24(11) . 3_565
Ce S3 Ce 105.45(12) . 3_565
Ge S3 Ce 113.24(11) . 2_665
Ce S3 Ce 105.45(12) . 2_665
Ce S3 Ce 105.45(12) 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
Ce S1 2.828(3) 2
Ce S1 2.830(3) .
Ce S2 2.904(4) 5_564
Ce S1 2.986(5) 6
Ce S2 2.990(4) 6_554
Ce S3 3.030(3) .
Ce S2 3.031(4) 2
Ce S1 3.160(5) 6_554
Ce Co 3.473(4) .
Ce Co 3.550(5) 4_554
Co S1 2.607(7) .
Co S1 2.607(7) 3
Co S1 2.607(7) 2
Co S1 2.608(7) 6
Co S1 2.608(7) 5
Co S1 2.608(7) 4
Co Co 2.8953(9) 4_554
Co Co 2.8953(9) 4
Co Ce 3.473(4) 2
Co Ce 3.473(4) 3
Co Ce 3.550(5) 5
Ge S3 2.172(6) .
Ge S2 2.227(4) 4_665
Ge S2 2.227(4) 5_565
Ge S2 2.227(4) 6
S1 Co 2.608(7) 4_554
S1 Ce 2.828(3) 3
S1 Ce 2.986(5) 5_554
S1 Ce 3.160(5) 5
S2 Ge 2.227(4) 4_664
S2 Ce 2.904(4) 6_655
S2 Ce 2.990(4) 5
S2 Ce 3.031(4) 3
S3 Ce 3.030(3) 3_565
S3 Ce 3.030(3) 2_665
