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#$Date: 2021-04-07 10:20:06 +0300 (Wed, 07 Apr 2021) $
#$Revision: 263939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/15/1561526.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_1561526
loop_
_publ_author_name
'Yohannan, Jinu P.'
'Vidyasagar, Kanamaluru'
_publ_section_title
;
 Syntheses, structural variants and characterization of AInM′S4
 (A=alkali metals, Tl; M′ = Ge, Sn) compounds; facile ion-exchange
 reactions of layered NaInSnS4 and KInSnS4 compounds
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              291
_journal_page_last               302
_journal_paper_doi               10.1016/j.jssc.2016.03.045
_journal_volume                  238
_journal_year                    2016
_chemical_formula_sum            'Cs Ge In S4'
_chemical_formula_weight         448.60
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            8
_cell_length_a                   17.4966(18)
_cell_length_b                   7.4425(10)
_cell_length_c                   12.5076(19)
_cell_measurement_reflns_used    782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      3.19
_cell_volume                     1628.7(4)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4928
_diffrn_reflns_theta_full        22.53
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    11.846
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.737
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0001
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0332
_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)+(0.0041P)²+5.9268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                851
_reflns_number_total             1165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-238-291.cif
_cod_data_source_block           CsInGeS4-3-Alpha
_cod_original_sg_symbol_Hall     -P2ac2n
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1561526
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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
Cs1 Cs 0.14931(6) 0.2500 0.06428(9) 0.0446(3) Uani 1 2 d S . .
Cs2 Cs 0.05685(5) 0.2500 0.38552(9) 0.0390(3) Uani 1 2 d S . .
In1 In 0.15259(4) 0.99757(10) 0.74055(7) 0.0292(3) Uani 0.70 1 d P . .
Ge1 Ge 0.15259(4) 0.99757(10) 0.74055(7) 0.0292(3) Uani 0.30 1 d P . .
In2 In 0.32090(6) 0.2500 0.80056(11) 0.0253(4) Uani 0.46 2 d SP . .
Ge2 Ge 0.32090(6) 0.2500 0.80056(11) 0.0253(4) Uani 0.54 2 d SP . .
In3 In 0.48209(7) 0.2500 0.69408(12) 0.0223(4) Uani 0.14 2 d SP . .
Ge3 Ge 0.48209(7) 0.2500 0.69408(12) 0.0223(4) Uani 0.86 2 d SP . .
S1 S 0.3512(2) 0.2500 0.1232(4) 0.0430(12) Uani 1 2 d S . .
S2 S 0.1584(2) 0.2500 0.6270(4) 0.0447(12) Uani 1 2 d S . .
S3 S 0.3646(2) 0.2500 0.6219(4) 0.0383(11) Uani 1 2 d S . .
S4 S 0.44700(19) 0.2500 0.8698(3) 0.0301(10) Uani 1 2 d S . .
S5 S 0.04198(14) -0.0029(4) 0.8546(2) 0.0366(8) Uani 1 1 d . . .
S6 S 0.26181(16) 0.9913(4) 0.8548(3) 0.0462(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1550 1.8000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7280 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1190 '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 In1 S2 104.43(13) 2_565 1_565
S1 In1 S6 112.34(12) 2_565 .
S2 In1 S6 110.00(13) 1_565 .
S1 In1 S5 110.23(12) 2_565 1_565
S2 In1 S5 113.15(12) 1_565 1_565
S6 In1 S5 106.81(11) . 1_565
S1 Ge1 S2 104.43(13) 2_565 1_565
S1 Ge1 S6 112.34(12) 2_565 .
S2 Ge1 S6 110.00(13) 1_565 .
S1 Ge1 S5 110.23(12) 2_565 1_565
S2 Ge1 S5 113.15(12) 1_565 1_565
S6 Ge1 S5 106.81(11) . 1_565
S6 In2 S6 114.57(16) 1_545 8_575
S6 In2 S3 115.26(10) 1_545 .
S6 In2 S3 115.26(10) 8_575 .
S6 In2 S4 108.20(9) 1_545 .
S6 In2 S4 108.20(9) 8_575 .
S3 In2 S4 92.55(14) . .
S6 In2 Ge3 122.36(8) 1_545 .
S6 In2 Ge3 122.36(8) 8_575 .
S3 In2 Ge3 45.85(9) . .
S4 In2 Ge3 46.70(10) . .
S6 In2 In3 122.36(8) 1_545 .
S6 In2 In3 122.36(8) 8_575 .
S3 In2 In3 45.85(9) . .
S4 In2 In3 46.70(10) . .
Ge3 In2 In3 0.00(5) . .
S6 Ge2 S6 114.57(16) 1_545 8_575
S6 Ge2 S3 115.26(10) 1_545 .
S6 Ge2 S3 115.26(10) 8_575 .
S6 Ge2 S4 108.20(9) 1_545 .
S6 Ge2 S4 108.20(9) 8_575 .
S3 Ge2 S4 92.55(14) . .
S6 Ge2 In3 122.36(8) 1_545 .
S6 Ge2 In3 122.36(8) 8_575 .
S3 Ge2 In3 45.85(9) . .
S4 Ge2 In3 46.70(10) . .
S5 In3 S5 114.45(15) 3_556 6_657
S5 In3 S3 108.62(9) 3_556 .
S5 In3 S3 108.62(9) 6_657 .
S5 In3 S4 112.82(9) 3_556 .
S5 In3 S4 112.82(9) 6_657 .
S3 In3 S4 98.08(15) . .
S5 In3 In2 122.64(7) 3_556 .
S5 In3 In2 122.64(7) 6_657 .
S3 In3 In2 48.97(12) . .
S4 In3 In2 49.11(9) . .
S5 In3 Ge2 122.64(7) 3_556 .
S5 In3 Ge2 122.64(7) 6_657 .
S3 In3 Ge2 48.97(12) . .
S4 In3 Ge2 49.11(9) . .
In2 In3 Ge2 0.000(17) . .
S5 Ge3 S5 114.45(15) 3_556 6_657
S5 Ge3 S3 108.62(9) 3_556 .
S5 Ge3 S3 108.62(9) 6_657 .
S5 Ge3 S4 112.82(9) 3_556 .
S5 Ge3 S4 112.82(9) 6_657 .
S3 Ge3 S4 98.08(15) . .
S5 Ge3 In2 122.64(7) 3_556 .
S5 Ge3 In2 122.64(7) 6_657 .
S3 Ge3 In2 48.97(12) . .
S4 Ge3 In2 49.11(9) . .
Ge1 S1 In1 0.00(4) 7_655 7_655
Ge1 S1 In1 102.87(18) 7_655 2_564
In1 S1 In1 102.87(18) 7_655 2_564
Ge1 S1 Ge1 102.87(18) 7_655 2_564
In1 S1 Ge1 102.87(18) 7_655 2_564
In1 S1 Ge1 0.00(5) 2_564 2_564
Ge1 S2 In1 0.00(5) 8_575 8_575
Ge1 S2 In1 105.69(19) 8_575 1_545
In1 S2 In1 105.69(19) 8_575 1_545
Ge1 S2 Ge1 105.69(19) 8_575 1_545
In1 S2 Ge1 105.69(19) 8_575 1_545
In1 S2 Ge1 0.00(4) 1_545 1_545
Ge3 S3 In3 0.00(7) . .
Ge3 S3 In2 85.18(15) . .
In3 S3 In2 85.18(15) . .
Ge3 S3 Ge2 85.18(15) . .
In3 S3 Ge2 85.18(15) . .
In2 S3 Ge2 0.00(5) . .
Ge3 S4 In3 0.00(2) . .
Ge3 S4 In2 84.19(14) . .
In3 S4 In2 84.19(14) . .
Ge3 S4 Ge2 84.19(14) . .
In3 S4 Ge2 84.19(14) . .
In2 S4 Ge2 0.000(19) . .
Ge3 S5 In3 0.00(9) 6_557 6_557
Ge3 S5 In1 102.37(12) 6_557 1_545
In3 S5 In1 102.37(12) 6_557 1_545
Ge3 S5 Ge1 102.37(12) 6_557 1_545
In3 S5 Ge1 102.37(12) 6_557 1_545
In1 S5 Ge1 0.00(4) 1_545 1_545
Ge2 S6 In2 0.00(7) 1_565 1_565
Ge2 S6 In1 99.65(12) 1_565 .
In2 S6 In1 99.65(12) 1_565 .
Ge2 S6 Ge1 99.65(12) 1_565 .
In2 S6 Ge1 99.65(12) 1_565 .
In1 S6 Ge1 0.00(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 S1 2.357(3) 2_565
In1 S2 2.357(3) 1_565
In1 S6 2.387(3) .
In1 S5 2.404(3) 1_565
Ge1 S1 2.357(3) 2_565
Ge1 S2 2.357(3) 1_565
Ge1 S6 2.387(3) .
Ge1 S5 2.404(3) 1_565
In2 S6 2.289(3) 1_545
In2 S6 2.289(3) 8_575
In2 S3 2.361(5) .
In2 S4 2.370(4) .
In2 Ge3 3.1189(17) .
In2 In3 3.1189(17) .
Ge2 S6 2.289(3) 1_545
Ge2 S6 2.289(3) 8_575
Ge2 S3 2.361(5) .
Ge2 S4 2.370(4) .
Ge2 In3 3.1189(17) .
In3 S5 2.239(3) 3_556
In3 S5 2.239(3) 6_657
In3 S3 2.246(4) .
In3 S4 2.282(4) .
Ge3 S5 2.239(3) 3_556
Ge3 S5 2.239(3) 6_657
Ge3 S3 2.246(4) .
Ge3 S4 2.282(4) .
S1 Ge1 2.357(3) 7_655
S1 In1 2.357(3) 7_655
S1 In1 2.357(3) 2_564
S1 Ge1 2.357(3) 2_564
S2 Ge1 2.357(3) 8_575
S2 In1 2.357(3) 8_575
S2 In1 2.357(3) 1_545
S2 Ge1 2.357(3) 1_545
S5 Ge3 2.239(3) 6_557
S5 In3 2.239(3) 6_557
S5 In1 2.404(3) 1_545
S5 Ge1 2.404(3) 1_545
S6 Ge2 2.289(3) 1_565
S6 In2 2.289(3) 1_565
