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_7219540
_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         'Mo2 S4, 0.32(C4 H12 N1)'
_chemical_formula_structural     '(C4 H12 NH2)0.32 Mo2 S4'
_chemical_formula_sum            'C1.28 H3.84 Mo2 N0.32 S4'
_chemical_formula_weight         343.89
_chemical_name_mineral
;
Et2NH2
;
_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                   5.7097(13)
_cell_length_b                   3.2187(8)
_cell_length_c                   10.017(7)
_cell_measurement_temperature    298
_cell_volume                     184.09(14)
_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)
;
_computing_structure_solution
;
FOX 1.9.7.0 (Favre-Nicolin, Cerny, 2002)
;
_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     1.540596
_diffrn_source
;
sealed X-ray tube
;
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    37.619
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
International Tables Vol C Tables 2.3.1.20
 A(Th) = (t/cos(Th)) exp(-s/cos(Th))
refined coefficients are
 s =  1.9(3)
 t =  1.0(8)
;
_exptl_crystal_density_diffrn    3.102
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             162
_pd_block_diffractogram_id       Et2NH2d
_pd_char_colour                  black
_pd_char_particle_morphology     round
_pd_meas_2theta_range_inc        0.010479
_pd_meas_2theta_range_max        120.004830
_pd_meas_2theta_range_min        6.498468
_pd_meas_number_of_points        10833
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.010479
_pd_proc_2theta_range_max        120.004830
_pd_proc_2theta_range_min        6.498468
_pd_proc_ls_background_function
;
17 th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr
;

00l lines were scaled by scale factor:

The coefficients used were:

sc00l  6.38706`_0.07259    

;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.03551
_pd_proc_ls_prof_wR_expected     0.01162
_pd_proc_ls_prof_wR_factor       0.04543
_pd_proc_wavelength              1.540596
_pd_spec_mounting
; 
deposited on sticky tape 
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     58
_refine_ls_number_restraints     12
_refine_ls_R_I_factor            0.0194
_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           Et2NH2
_cod_original_formula_sum        'C1.28    H3.84 Mo2 N0.32 S4'
_cod_database_code               7219540