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_4075510
_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'
_chemical_formula_sum            'C20 H30 Cu2 I2 Mo2 S4'
_chemical_formula_weight         971.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.656(3)
_cell_length_b                   15.7285(13)
_cell_length_c                   8.4351(9)
_cell_measurement_reflns_used    10765
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2873.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            27181
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.761
_exptl_absorpt_correction_T_max  0.4900
_exptl_absorpt_correction_T_min  0.3600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0154P)^2^+5.2114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                2620
_reflns_number_total             2723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060335asi20060414_022922.cif
_cod_data_source_block           tmp
_cod_database_code               4075510