Synthesis of Two Heterobimetallic Cluster Isomers [(η5-C5Me5)2Mo2(μ3-S)3S(CuI)2] and [(η5-C5Me5)2Mo2(μ3-S)4(CuI)2] fromtrans-[(η5-C5Me5)2Mo2(μ-S)2S2] and Theirtrans-to-cisIsomerization, Structures, and Third-Order NLO Properties
Ren, Zhi-Gang; Li, Hong-Xi; Liu, Guang-Fei; Zhang, Wen-Hua; Lang, Jian-Ping; Zhang, Yong; Song, Ying-Lin; Organometallics 25 (2006) 4351–; doi:10.1021/om060335a

data_4075511
_publ_section_title
;
 Synthesis of Two Heterobimetallic Cluster Isomers
 [(\h5-C5Me5)2Mo2(\m3-S)3S(CuI)2] and [(\h5-C5Me5)2Mo2(\m3-S)4(CuI)2]
 fromtrans-[(\h5-C5Me5)2Mo2(\m-S)2S2] and Theirtrans-to-cisIsomerization,
 Structures, and Third-Order NLO Properties
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4351
_journal_paper_doi               10.1021/om060335a
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C20 H30 Cu2 I2 Mo2 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C22 H34 Cl4 Cu2 I2 Mo2 S4'
_chemical_formula_weight         1141.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                83.35(3)
_cell_angle_beta                 87.73(3)
_cell_angle_gamma                68.51(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9036(18)
_cell_length_b                   10.776(2)
_cell_length_c                   20.028(4)
_cell_measurement_reflns_used    6635
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     1776.0(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17483
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.159
_exptl_absorpt_correction_T_max  0.8190
_exptl_absorpt_correction_T_min  0.2740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.944
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6456
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+3.3490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                5619
_reflns_number_total             6456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060335asi20060414_023121.cif
_cod_data_source_block           5
_cod_original_cell_volume        1776.0(6)
_cod_database_code               4075511