#------------------------------------------------------------------------------
#$Date: 2019-10-11 06:18:05 +0300 (Fri, 11 Oct 2019) $
#$Revision: 219269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/45/7234537.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_7234537
loop_
_publ_author_name
'Mao, Yuanlv'
'Xie, Miao'
'Zhao, Wei'
'Yuan, Kaidi'
'Fang, Yuqiang'
'Huang, Fuqiang'
_publ_section_title
;
 K0.36(H2O)yWS2: a new layered compound for reversible hydrated potassium
 ion intercalation in aqueous electrolyte
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              32323
_journal_paper_doi               10.1039/C9RA07718A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'K0.36 S2 W'
_chemical_formula_weight         262.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-13 deposited with the CCDC.    2019-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.317(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.693(2)
_cell_length_b                   3.2498(11)
_cell_length_c                   9.410(3)
_cell_measurement_reflns_used    632
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     171.28(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1459
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.200
_exptl_absorpt_coefficient_mu    35.079
_exptl_absorpt_correction_T_max  0.349
_exptl_absorpt_correction_T_min  0.140
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.081
_exptl_crystal_description       plate
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         439
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0308
_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)+(0.0603P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                419
_reflns_number_total             439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra07718a2.cif
_cod_data_source_block           0703-1_a
_cod_database_code               7234537
_shelx_shelxl_version_number     2014/7
_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   0.193
_shelx_estimated_absorpt_t_max   0.419
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'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_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
W W 0.30202(6) 0.7500 0.49371(4) 0.0259(2) Uani 1 2 d S T P A .
S1 S 0.6435(5) 0.7500 0.6855(3) 0.0279(6) Uani 1 2 d S T P . .
S2 S 0.1253(5) 0.2500 0.6412(3) 0.0267(5) Uani 1 2 d S T P . .
K1 K 0.316(10) 0.7500 0.958(4) 0.129(9) Uani 0.177(14) 2 d S TU P A 1
K2 K 0.148(10) 0.7500 0.964(4) 0.129(9) Uani 0.183(14) 2 d S TU P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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 W S1 85.15(11) 3_666 3_676
S1 W S1 109.78(8) 3_666 .
S1 W S1 109.78(8) 3_676 .
S1 W S2 163.37(11) 3_666 1_565
S1 W S2 93.82(7) 3_676 1_565
S1 W S2 86.22(10) . 1_565
S1 W S2 93.82(7) 3_666 .
S1 W S2 163.37(11) 3_676 .
S1 W S2 86.22(10) . .
S2 W S2 82.44(10) 1_565 .
S1 W S2 83.17(10) 3_666 3_566
S1 W S2 83.17(9) 3_676 3_566
S1 W S2 161.93(12) . 3_566
S2 W S2 80.23(9) 1_565 3_566
S2 W S2 80.23(9) . 3_566
S1 W W 102.77(7) 3_666 3_676
S1 W W 54.94(7) 3_676 3_676
S1 W W 54.85(6) . 3_676
S2 W W 90.02(6) 1_565 3_676
S2 W W 140.82(7) . 3_676
S2 W W 136.35(4) 3_566 3_676
S1 W W 54.94(7) 3_666 3_666
S1 W W 102.77(7) 3_676 3_666
S1 W W 54.85(6) . 3_666
S2 W W 140.82(7) 1_565 3_666
S2 W W 90.02(6) . 3_666
S2 W W 136.35(4) 3_566 3_666
W W W 72.01(3) 3_676 3_666
W S1 W 85.15(11) 3_666 3_676
W S1 W 70.22(8) 3_666 .
W S1 W 70.22(8) 3_676 .
W S1 K1 132.9(3) 3_666 .
W S1 K1 132.9(3) 3_676 .
W S1 K1 95.0(7) . .
W S1 K2 109.3(6) 3_666 1_655
W S1 K2 109.3(6) 3_676 1_655
W S1 K2 179.4(8) . 1_655
W S1 K2 150.1(7) 3_666 3_677
W S1 K2 105.7(4) 3_676 3_677
W S1 K2 139.5(8) . 3_677
K2 S1 K2 40.9(13) 1_655 3_677
W S1 K2 105.7(4) 3_666 3_667
W S1 K2 150.1(7) 3_676 3_667
W S1 K2 139.5(8) . 3_667
K2 S1 K2 40.9(13) 1_655 3_667
K2 S1 K2 52.4(5) 3_677 3_667
W S1 K1 160.0(4) 3_666 3_677
W S1 K1 110.2(4) 3_676 3_677
W S1 K1 126.3(8) . 3_677
K1 S1 K1 43.6(13) . 3_677
W S1 K1 110.2(4) 3_666 3_667
W S1 K1 160.0(4) 3_676 3_667
W S1 K1 126.3(8) . 3_667
K1 S1 K1 43.6(13) . 3_667
K1 S1 K1 52.2(6) 3_677 3_667
W S2 W 82.44(10) 1_545 .
W S2 W 99.77(9) 1_545 3_566
W S2 W 99.77(9) . 3_566
W S2 K1 94.6(7) 1_545 1_545
W S2 K1 135.3(9) . 1_545
W S2 K1 124.5(9) 3_566 1_545
W S2 K1 135.3(9) 1_545 .
W S2 K1 94.6(7) . .
W S2 K1 124.5(9) 3_566 .
K1 S2 K1 57.1(6) 1_545 .
W S2 K2 103.4(5) 1_545 1_545
W S2 K2 149.0(8) . 1_545
W S2 K2 108.9(10) 3_566 1_545
W S2 K2 149.0(8) 1_545 .
W S2 K2 103.4(5) . .
W S2 K2 108.9(9) 3_566 .
K2 S2 K2 56.7(6) 1_545 .
K1 K1 K1 75(3) 3_677 3_667
K1 K1 K1 52.3(14) 3_677 1_565
K1 K1 K1 127.7(13) 3_667 1_565
K1 K1 K1 127.7(13) 3_677 1_545
K1 K1 K1 52.3(14) 3_667 1_545
K1 K1 K1 180.0 1_565 1_545
K1 K1 S2 132(3) 3_677 .
K1 K1 S2 94.5(14) 3_667 .
K1 K1 S2 118.5(3) 1_565 .
K1 K1 S2 61.4(3) 1_545 .
K1 K1 S2 94.5(14) 3_677 1_565
K1 K1 S2 132(3) 3_667 1_565
K1 K1 S2 61.5(3) 1_565 1_565
K1 K1 S2 118.5(3) 1_545 1_565
S2 K1 S2 57.1(6) . 1_565
K1 K1 S1 74(2) 3_677 .
K1 K1 S1 74(2) 3_667 .
K1 K1 S1 90.000(6) 1_565 .
K1 K1 S1 90.000(3) 1_545 .
S2 K1 S1 58.3(7) . .
S2 K1 S1 58.3(7) 1_565 .
K1 K1 S1 62.9(15) 3_677 3_677
K1 K1 S1 94.8(17) 3_667 3_677
K1 K1 S1 63.9(3) 1_565 3_677
K1 K1 S1 116.1(3) 1_545 3_677
S2 K1 S1 164.6(19) . 3_677
S2 K1 S1 123.0(5) 1_565 3_677
S1 K1 S1 136.4(13) . 3_677
K1 K1 S1 94.8(17) 3_677 3_667
K1 K1 S1 62.9(15) 3_667 3_667
K1 K1 S1 116.1(3) 1_565 3_667
K1 K1 S1 63.9(3) 1_545 3_667
S2 K1 S1 123.0(5) . 3_667
S2 K1 S1 164.6(19) 1_565 3_667
S1 K1 S1 136.4(13) . 3_667
S1 K1 S1 52.2(6) 3_677 3_667
K1 K1 K1 148(3) 3_677 3_567
K1 K1 K1 111.6(15) 3_667 3_567
K1 K1 K1 113.0(6) 1_565 3_567
K1 K1 K1 67.0(7) 1_545 3_567
S2 K1 K1 80.1(10) . 3_567
S2 K1 K1 101.6(15) 1_565 3_567
S1 K1 K1 138.4(13) . 3_567
S1 K1 K1 85.2(15) 3_677 3_567
S1 K1 K1 64.6(10) 3_667 3_567
K1 K1 K1 111.6(15) 3_677 3_577
K1 K1 K1 148(3) 3_667 3_577
K1 K1 K1 67.0(6) 1_565 3_577
K1 K1 K1 113.0(6) 1_545 3_577
S2 K1 K1 101.6(15) . 3_577
S2 K1 K1 80.1(10) 1_565 3_577
S1 K1 K1 138.4(13) . 3_577
S1 K1 K1 64.6(10) 3_677 3_577
S1 K1 K1 85.2(15) 3_667 3_577
K1 K1 K1 46.1(13) 3_567 3_577
K2 K2 K2 80(3) 3_567 3_577
K2 K2 K2 130.1(16) 3_567 1_565
K2 K2 K2 49.9(16) 3_577 1_565
K2 K2 K2 49.9(16) 3_567 1_545
K2 K2 K2 130.1(16) 3_577 1_545
K2 K2 K2 179.999(19) 1_565 1_545
K2 K2 S2 90.8(13) 3_567 .
K2 K2 S2 129(3) 3_577 .
K2 K2 S2 118.3(3) 1_565 .
K2 K2 S2 61.7(3) 1_545 .
K2 K2 S2 129(3) 3_567 1_565
K2 K2 S2 90.8(13) 3_577 1_565
K2 K2 S2 61.7(3) 1_565 1_565
K2 K2 S2 118.3(3) 1_545 1_565
S2 K2 S2 56.7(6) . 1_565
K2 K2 S1 73(2) 3_567 1_455
K2 K2 S1 73(2) 3_577 1_455
K2 K2 S1 90.000(6) 1_565 1_455
K2 K2 S1 90.000(8) 1_545 1_455
S2 K2 S1 56.3(6) . 1_455
S2 K2 S1 56.3(6) 1_565 1_455
K2 K2 S1 99.4(18) 3_567 3_677
K2 K2 S1 66.1(14) 3_577 3_677
K2 K2 S1 63.8(2) 1_565 3_677
K2 K2 S1 116.2(2) 1_545 3_677
S2 K2 S1 163.6(18) . 3_677
S2 K2 S1 122.7(5) 1_565 3_677
S1 K2 S1 139.1(13) 1_455 3_677
K2 K2 S1 66.1(14) 3_567 3_667
K2 K2 S1 99.4(18) 3_577 3_667
K2 K2 S1 116.2(2) 1_565 3_667
K2 K2 S1 63.8(2) 1_545 3_667
S2 K2 S1 122.7(5) . 3_667
S2 K2 S1 163.6(18) 1_565 3_667
S1 K2 S1 139.1(13) 1_455 3_667
S1 K2 S1 52.4(5) 3_677 3_667
K2 K2 K2 149(3) 3_567 3_677
K2 K2 K2 111.4(14) 3_577 3_677
K2 K2 K2 67.6(6) 1_565 3_677
K2 K2 K2 112.4(6) 1_545 3_677
S2 K2 K2 102.0(16) . 3_677
S2 K2 K2 81.2(11) 1_565 3_677
S1 K2 K2 137.5(13) 1_455 3_677
S1 K2 K2 62.9(8) 3_677 3_677
S1 K2 K2 83.2(12) 3_667 3_677
K2 K2 K2 111.4(14) 3_567 3_667
K2 K2 K2 149(3) 3_577 3_667
K2 K2 K2 112.4(6) 1_565 3_667
K2 K2 K2 67.6(6) 1_545 3_667
S2 K2 K2 81.2(11) . 3_667
S2 K2 K2 102.0(16) 1_565 3_667
S1 K2 K2 137.5(13) 1_455 3_667
S1 K2 K2 83.2(12) 3_677 3_667
S1 K2 K2 62.9(8) 3_667 3_667
K2 K2 K2 44.8(12) 3_677 3_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W S1 2.402(2) 3_666
W S1 2.402(2) 3_676
W S1 2.404(3) .
W S2 2.466(2) 1_565
W S2 2.466(2) .
W S2 2.534(3) 3_566
W W 2.7641(9) 3_676
W W 2.7641(9) 3_666
S1 W 2.402(2) 3_666
S1 W 2.402(2) 3_676
S1 K1 3.43(5) .
S1 K2 3.52(5) 1_655
S1 K2 3.68(3) 3_677
S1 K2 3.68(3) 3_667
S1 K1 3.70(4) 3_677
S1 K1 3.70(4) 3_667
S2 W 2.466(2) 1_545
S2 W 2.534(3) 3_566
S2 K1 3.40(3) 1_545
S2 K1 3.40(3) .
S2 K2 3.42(3) 1_545
S2 K2 3.42(3) .
K1 K1 2.66(8) 3_677
K1 K1 2.66(8) 3_667
K1 K1 3.2498(12) 1_565
K1 K1 3.2498(11) 1_545
K1 S2 3.40(3) 1_565
K1 S1 3.70(4) 3_677
K1 S1 3.70(4) 3_667
K1 K1 4.15(11) 3_567
K1 K1 4.15(11) 3_577
K2 K2 2.52(8) 3_567
K2 K2 2.52(8) 3_577
K2 K2 3.2498(12) 1_565
K2 K2 3.2498(12) 1_545
K2 S2 3.42(3) 1_565
K2 S1 3.52(5) 1_455
K2 S1 3.68(3) 3_677
K2 S1 3.68(3) 3_667
K2 K2 4.26(11) 3_677
K2 K2 4.26(11) 3_667
