[{(PhSn)<sub>3</sub>SnS<sub>6</sub>}{(MCp)<sub>3</sub>S<sub>4</sub>}] (M = W, Mo): Minimal Molecular Models of the Covalent Attachment of Metal Chalcogenide Clusters on Doped Transition Metal Dichalcogenide Layers.
Dornsiepen, Eike; Pieck, Fabian; Tonner, Ralf; Dehnen, Stefanie; Journal of the American Chemical Society 141 (2019) 16494–16500; doi:10.1021/jacs.9b09209

data_4127653
_publ_section_title
;
 [{(PhSn)<sub>3</sub>SnS<sub>6</sub>}{(MCp)<sub>3</sub>S<sub>4</sub>}] (M
 = W, Mo): Minimal Molecular Models of the Covalent Attachment of Metal
 Chalcogenide Clusters on Doped Transition Metal Dichalcogenide Layers.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16494
_journal_page_last               16500
_journal_paper_doi               10.1021/jacs.9b09209
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C15 H15 Cl3 S4 Sn W3'
_chemical_formula_weight         1100.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                94.067(3)
_cell_angle_beta                 97.043(3)
_cell_angle_gamma                98.806(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4238(4)
_cell_length_b                   9.9348(4)
_cell_length_c                   11.8329(5)
_cell_measurement_reflns_used    9240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.78
_cell_measurement_theta_min      3.78
_cell_volume                     1081.97(8)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12229
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.841
_diffrn_reflns_theta_min         3.780
_exptl_absorpt_coefficient_mu    44.818
_exptl_absorpt_correction_T_max  0.0231
_exptl_absorpt_correction_T_min  0.0014
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'STOE LANA'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.377
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_rad          0.035
_refine_diff_density_max         2.019
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0509P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2646
_reflns_number_total             4001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b09209_si_002.cif
_cod_data_source_block           ed073b
_cod_database_code               4127653
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              90727
_shelx_hkl_checksum              64679