Construction of Symmetric and Asymmetric Mo/S/Cu Clusters from a Cluster Precursor [Et4N]2[(edt)2Mo2S2(μ-S)2] (edt = Ethanedithiolate)
Zhen-Hong Wei; Hong-Xi Li; Wen-Hua Zhang; Zhi-Gang Ren; Yong Zhang; Jian-Ping Lang; Brendan F. Abrahams; Inorganic Chemistry 47 (2008) 10461–10468; doi:10.1021/ic801100g

data_4306190
_publ_contact_author_email       jplang@suda.edu.cn
_publ_contact_author_fax         86-512-65880089
_publ_contact_author_name        'Jian-Ping Lang'
_publ_contact_author_phone       86-512-65882865
_publ_section_title
;
Construction of Symmetric and Asymmetric Mo/S/Cu Clusters from a Cluster
Precursor [Et4N]2[(edt)2Mo2S2(\m-S)2] (edt = Ethanedithiolate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10461
_journal_page_last               10468
_journal_paper_doi               10.1021/ic801100g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C8 H16 Cu2 Mo4 S16, 2(C8 H20 N), 2(C H2 Cl2)'
_chemical_formula_sum            'C26 H60 Cl4 Cu2 Mo4 N2 S16'
_chemical_formula_weight         1566.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.44(3)
_cell_angle_beta                 80.71(3)
_cell_angle_gamma                65.45(3)
_cell_formula_units_Z            2
_cell_length_a                   12.235(2)
_cell_length_b                   14.633(3)
_cell_length_c                   16.959(3)
_cell_measurement_reflns_used    5215
_cell_measurement_temperature    193.1500
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0088
_cell_volume                     2724.0(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'sheltl-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27564
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  0.7886
_exptl_absorpt_correction_T_min  0.4672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.533
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         12293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+31.3287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                10096
_reflns_number_total             12293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801100g_si_001_2.cif
_cod_data_source_block           '[Et4N]2[(edt)2Mo2(m-S)3(m3-S)Cu]2.2CH2Cl2'
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4306190