K0.36(H2O)yWS2: a new layered compound for reversible hydrated potassium ion intercalation in aqueous electrolyte
Mao, Yuanlv; Xie, Miao; Zhao, Wei; Yuan, Kaidi; Fang, Yuqiang; Huang, Fuqiang; RSC Advances 9 (2019) 32323–; doi:10.1039/C9RA07718A

data_7234537
_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/[\s^2^(Fo^2^)+(0.0603P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.193
_shelx_estimated_absorpt_t_max   0.419
_shelx_res_checksum              25049