Ridges and Valleys on Charged 1T-MoS₂ Sheets Guiding the Packing of Organic Cations
Goloveshkin, Alexander S.; Lenenko, Natalia D.; Zaikovskii, Vladimir I.; Golub, Alexandre S.; Korlyukov, Alexandr S.; Bushmarinov, Ivan S.; RSC Adv.  (2015) –; doi:10.1039/C4RA15662E

data_7219541
_publ_section_title
;
 Ridges and Valleys on Charged 1T-MoS&#x2082; Sheets Guiding the Packing
 of Organic Cations
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA15662E
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         '0.32(C8 H20 N), Mo2 S4'
_chemical_formula_sum            'C2.56 H6.4 Mo2 N0.32 S4'
_chemical_formula_weight         361.84
_chemical_name_systematic        ?
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_update_record
;
2014-11-26 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.6924(5)
_cell_length_b                   3.2077(3)
_cell_length_c                   11.084(3)
_cell_measurement_temperature    298
_cell_volume                     202.39(6)
_computing_cell_refinement       'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_computing_data_collection       'Bruker XRD Commander 2.6 (Bruker, 2007)'
_computing_data_reduction        'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_computing_molecular_graphics    'OLEX2 1.2 (Dolomanov et al., 2009, 2)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_diffrn_ambient_temperature      298
_diffrn_detector                 '1D linear'
_diffrn_detector_type
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_diffrn_measurement_device_type  'Bruker D8 Advance Vario'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    34.275
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   ' International Tables Vol C Tables 2.3.1.20'
_exptl_crystal_density_diffrn    2.969
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             172
_pd_block_diffractogram_id       NEt4_data
_pd_char_colour                  black
_pd_char_particle_morphology     round
_pd_meas_2theta_range_inc        0.009168
_pd_meas_2theta_range_max        120.00483
_pd_meas_2theta_range_min        6.49847
_pd_meas_number_of_points        10833
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.009168
_pd_proc_2theta_range_max        120.00483
_pd_proc_2theta_range_min        6.49847
_pd_proc_ls_background_function
;
13th order Chebyshev polynomial 
;
_pd_proc_ls_prof_R_factor        0.03367
_pd_proc_ls_prof_wR_expected     0.01982
_pd_proc_ls_prof_wR_factor       0.04468
_pd_proc_wavelength              1.54056
_pd_spec_mounting
;
deposited between two capton films 
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     58
_refine_ls_number_restraints     12
_refine_ls_R_I_factor            0.01029
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/Y~i~
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c4ra15662e2.cif
_cod_data_source_block           NEt4
_cod_original_formula_sum        'C2.56 H6.40 Mo2 N0.32 S4 '
_cod_database_code               7219541
_exptl_absorpt_correction_s      1.17
_exptl_absorpt_correction_t      0.50