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#$Date: 2025-01-06 12:27:05 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134008.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_7134008
loop_
_publ_author_name
'Sun, Ruijin'
'Li, Haodong'
'Zhang, Duo'
'Liu, Zhaolong'
'Ma, Yuxin'
'Meng, Dezhong'
'Zhao, Changchun'
_publ_section_title
;
 Topochemical synthesis of anion-intercalated transition metal
 dichalcogenide superconductor S<sub>0.66(2)</sub>WS₂.
;
_journal_issue                   100
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15043
_journal_page_last               15046
_journal_paper_doi               10.1039/d4cc05514d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'S2 W, 0.667(S) '
_chemical_formula_sum            'S2.67 W'
_chemical_formula_weight         269.33
_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'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-14 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.679(4)
_cell_length_b                   3.240(2)
_cell_length_c                   9.624(8)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.435
_cell_measurement_theta_min      2.77
_cell_volume                     174.8(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.967
_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       -8
_diffrn_reflns_number            1348
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.435
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    34.348
_exptl_crystal_density_diffrn    5.117
_exptl_crystal_description       flake
_exptl_crystal_F_000             270
_refine_diff_density_max         13.642
_refine_diff_density_min         -7.400
_refine_diff_density_rms         2.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                423
_reflns_number_total             501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05514d2.cif
_cod_data_source_block           ws_a
_cod_depositor_comments          'Adding full bibliography for 7134008.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7134008
_shelx_shelxl_version_number     2018/3
_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.
;
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
S002 S 0.370(3) 0.750000 0.323(3) 0.015(5) Uani 1 2 d S T P . .
S003 S 0.885(3) 0.250000 0.3641(15) 0.019(3) Uani 1 2 d S T P . .
W1 W 0.6991(4) 0.750000 0.5062(3) 0.040(13) Uani 1 2 d S T P A 1
S1 S 0.444(9) 0.250000 0.110(4) 0.038(15) Uani 0.33(2) 2 d S T P . .
S2 S 0.983(10) 0.750000 0.1002(19) 0.016(5) Uani 0.33(1) 2 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'
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
_geom_angle_publ_flag
W1 S002 W1 71.6(7) . 3_676 ?
W1 S002 W1 71.6(7) . 3_666 ?
W1 S002 W1 85.7(8) 3_676 3_666 ?
W1 S003 W1 82.1(5) . 1_545 ?
W1 S003 W1 100.3(5) . 3_766 ?
W1 S003 W1 100.3(5) 1_545 3_766 ?
S002 W1 S002 108.4(7) . 3_676 ?
S002 W1 S002 108.4(7) . 3_666 ?
S002 W1 S002 85.7(8) 3_676 3_666 ?
S002 W1 S003 86.9(6) . 1_565 ?
S002 W1 S003 93.9(4) 3_676 1_565 ?
S002 W1 S003 164.0(7) 3_666 1_565 ?
S002 W1 S003 86.9(6) . . ?
S002 W1 S003 164.0(7) 3_676 . ?
S002 W1 S003 93.9(4) 3_666 . ?
S003 W1 S003 82.1(5) 1_565 . ?
S002 W1 S003 162.1(6) . 3_766 ?
S002 W1 S003 84.4(6) 3_676 3_766 ?
S002 W1 S003 84.4(6) 3_666 3_766 ?
S003 W1 S003 79.7(5) 1_565 3_766 ?
S003 W1 S003 79.7(5) . 3_766 ?
S002 W1 W1 54.7(4) . 3_666 ?
S002 W1 W1 101.8(4) 3_676 3_666 ?
S002 W1 W1 53.7(5) 3_666 3_666 ?
S003 W1 W1 141.3(4) 1_565 3_666 ?
S003 W1 W1 90.7(4) . 3_666 ?
S003 W1 W1 136.4(2) 3_766 3_666 ?
S002 W1 W1 54.7(4) . 3_676 ?
S002 W1 W1 53.7(5) 3_676 3_676 ?
S002 W1 W1 101.8(4) 3_666 3_676 ?
S003 W1 W1 90.7(4) 1_565 3_676 ?
S003 W1 W1 141.3(4) . 3_676 ?
S003 W1 W1 136.4(2) 3_766 3_676 ?
W1 W1 W1 71.63(11) 3_666 3_676 ?
S002 W1 W1 90.000(2) . 1_565 ?
S002 W1 W1 47.1(4) 3_676 1_565 ?
S002 W1 W1 132.9(4) 3_666 1_565 ?
S003 W1 W1 48.9(3) 1_565 1_565 ?
S003 W1 W1 131.1(3) . 1_565 ?
S003 W1 W1 90.000(1) 3_766 1_565 ?
W1 W1 W1 125.81(6) 3_666 1_565 ?
W1 W1 W1 54.19(6) 3_676 1_565 ?
S002 W1 W1 90.000(4) . 1_545 ?
S002 W1 W1 132.9(4) 3_676 1_545 ?
S002 W1 W1 47.1(4) 3_666 1_545 ?
S003 W1 W1 131.1(3) 1_565 1_545 ?
S003 W1 W1 48.9(3) . 1_545 ?
S003 W1 W1 90.000(1) 3_766 1_545 ?
W1 W1 W1 54.19(6) 3_666 1_545 ?
W1 W1 W1 125.81(6) 3_676 1_545 ?
W1 W1 W1 180.0 1_565 1_545 ?
S2 S2 S2 78.9(11) 3_765 3_775 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S002 W1 2.35(2) . ?
S002 W1 2.381(18) 3_676 ?
S002 W1 2.381(18) 3_666 ?
S003 W1 2.466(13) . ?
S003 W1 2.466(13) 1_545 ?
S003 W1 2.485(17) 3_766 ?
W1 W1 2.768(4) 3_666 ?
W1 W1 2.768(4) 3_676 ?
W1 W1 3.240(2) 1_565 ?
W1 W1 3.240(2) 1_545 ?
S2 S2 2.55(3) 3_765 ?
S2 S2 2.55(3) 3_775 ?
