Synthesis, crystal structures and physical properties of A(H2O) MoS2 (A = K, Rb, Cs)
Mao, Yuanlv; Fang, Yuqiang; Pan, Jie; Wang, Dong; Bu, Kejun; Che, Xiangli; Zhao, Wei; Huang, Fuqiang; Journal of Solid State Chemistry 279 (2019) 120937–; doi:10.1016/j.jssc.2019.120937

data_1561664
_publ_section_title
;
 Synthesis, crystal structures and physical properties of A(H2O) MoS2
 (A&#x00A0;=&#x00A0;K, Rb, Cs)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              120937
_journal_paper_doi               10.1016/j.jssc.2019.120937
_journal_volume                  279
_journal_year                    2019
_chemical_formula_sum            'Cs0.12 H1.02 Mo O0.51 S2'
_chemical_formula_weight         185.20
_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'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 99.497(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7338(17)
_cell_length_b                   3.2511(10)
_cell_length_c                   9.519(7)
_cell_measurement_reflns_used    1955
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     175.01(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0185
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1955
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.969
_diffrn_reflns_theta_max         24.969
_diffrn_reflns_theta_min         3.603
_exptl_absorpt_coefficient_mu    5.896
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.514
_exptl_crystal_description       plate
_exptl_crystal_F_000             171
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.889
_exptl_transmission_factor_min   0.809
_refine_diff_density_max         1.711
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         358
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0776P)^2^+0.8980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                341
_reflns_number_total             358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2019-279-120937.cif
_cod_data_source_block           Cs
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1561664
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              21407
_shelx_hkl_checksum              2098