Topochemical synthesis of anion-intercalated transition metal dichalcogenide superconductor S<sub>0.66(2)</sub>WS<sub>2</sub>.
Sun, Ruijin; Li, Haodong; Zhang, Duo; Liu, Zhaolong; Ma, Yuxin; Meng, Dezhong; Zhao, Changchun; Chemical communications (Cambridge, England) 60 (2024) 15043–15046; doi:10.1039/d4cc05514d

data_7134008
_publ_section_title
;
 Topochemical synthesis of anion-intercalated transition metal
 dichalcogenide superconductor S<sub>0.66(2)</sub>WS<sub>2</sub>.
;
_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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              17265
_shelx_hkl_checksum              16820