A 2H-MoS<sub>2</sub>/carbon cloth composite for high-performance all-solid-state supercapacitors derived from a molybdenum dithiocarbamate complex.
Yan, Zhishuo; Zhao, Jixing; Gao, Qingsheng; Lei, Hao; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11954–11964; doi:10.1039/d1dt01643a

data_7707883
_publ_section_title
;
 A 2H-MoS<sub>2</sub>/carbon cloth composite for high-performance
 all-solid-state supercapacitors derived from a molybdenum dithiocarbamate
 complex.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11954
_journal_page_last               11964
_journal_paper_doi               10.1039/d1dt01643a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C10 H20 Mo2 N2 O2 S6'
_chemical_formula_sum            'C10 H20 Mo2 N2 O2 S6'
_chemical_formula_weight         584.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-24 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.222(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.0378(9)
_cell_length_b                   6.9406(2)
_cell_length_c                   17.9645(5)
_cell_measurement_reflns_used    7522
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.7190
_cell_measurement_theta_min      3.1530
_cell_volume                     4075.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     56.00  88.00   0.50    0.50    --    0.00  38.00 -90.00   64
  2  \w    -88.00  17.00   0.50    0.50    --    0.00 -38.00  30.00  210
  3  \w    -71.00 -34.00   0.50    0.50    --    0.00 -38.00-180.00   74
  4  \w     72.00 182.00   0.50    0.92    --   95.20  15.00  90.00  220
  5  \w     83.00 183.00   0.50    0.92    --   95.20  15.00   0.00  200
  6  \w     19.00 106.00   0.50    0.92    --   95.20 -61.00 120.00  174
  7  \w    147.00 179.00   0.50    0.92    --   95.20  30.00  30.00   64
  8  \w     92.00 122.00   0.50    0.92    --   95.20  30.00  30.00   60
  9  \w      6.00  88.00   0.50    0.92    --   95.20 -45.00 120.00  164
 10  \w      6.00 105.00   0.50    0.92    --   95.20 -30.00-120.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0308501000
_diffrn_orient_matrix_UB_12      -0.0995627000
_diffrn_orient_matrix_UB_13      -0.0334605000
_diffrn_orient_matrix_UB_21      -0.0645367000
_diffrn_orient_matrix_UB_22      0.0939580000
_diffrn_orient_matrix_UB_23      -0.0331692000
_diffrn_orient_matrix_UB_31      0.0522078000
_diffrn_orient_matrix_UB_32      0.1748560000
_diffrn_orient_matrix_UB_33      -0.0011831000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.094
_diffrn_reflns_theta_min         5.086
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.000080(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0534P)^2^+74.8696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3701
_reflns_number_total             3957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01643a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7707883.cif.'
_cod_database_code               7707883
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.504
_shelx_estimated_absorpt_t_min   0.199
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5A-C4A = C5-C4
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C4A \\sim C5A \\sim C4 \\sim C5: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N1, C4A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(1)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C4A(H4AA,H4AB), C6(H6A,H6B), C8(H8A,H8B)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5A(H5AA,H5AB,H5AC), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C),
 C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.837
_oxdiff_exptl_absorpt_empirical_full_min 0.684