[{(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_4127654
_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            'C33 H30 Cl0 S10 Sn4 W3'
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_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
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_cell_length_b                   12.77920(10)
_cell_length_c                   32.6497(4)
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.258
_diffrn_reflns_theta_min         2.707
_exptl_absorpt_coefficient_mu    34.735
_exptl_absorpt_correction_T_max  0.0007
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'STOE LANA'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_description       plate
_exptl_crystal_F_000             3240
_exptl_crystal_size_rad          0.09
_refine_diff_density_max         2.984
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.398
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3104
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_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0592
_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^)+(0.1308P)^2^+0.5871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2962
_reflns_number_total             3104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b09209_si_004.cif
_cod_data_source_block           ed094x
_cod_original_cell_volume        4617.61(9)
_cod_database_code               4127654
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              5620
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