Construction of [(eta5-C5Me5)MoS3Cu3]-based supramolecular assemblies from the [(eta5-C5Me5)MoS3(CuNCS)3]- cluster anion and multitopic ligands with different symmetries.
Zhang, Wen-Hua; Song, Ying-Lin; Ren, Zhi-Gang; Li, Hong-Xi; Li, Ling-Ling; Zhang, Yong; Lang, Jian-Ping; Inorganic chemistry 46 (2007) 6647–6660; doi:10.1021/ic700762x

data_4333351
_publ_section_title
;
 Construction of [(eta5-C5Me5)MoS3Cu3]-based supramolecular assemblies
 from the [(eta5-C5Me5)MoS3(CuNCS)3]- cluster anion and multitopic ligands
 with different symmetries.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6647
_journal_page_last               6660
_journal_paper_doi               10.1021/ic700762x
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C32 H27 Cu3.10 Mo N6 S5, 2(C6 H7 N), 2(C6 H6), C3 H3'
_chemical_formula_sum            'C59 H56 Cu3.1 Mo N8 S5'
_chemical_formula_weight         1330.33
_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                99.33(3)
_cell_angle_beta                 116.22(3)
_cell_angle_gamma                108.91(3)
_cell_formula_units_Z            2
_cell_length_a                   14.961(3)
_cell_length_b                   15.335(3)
_cell_length_c                   16.021(3)
_cell_measurement_reflns_used    8824
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2910.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27723
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.7565
_exptl_absorpt_correction_T_min  0.4161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1355.8
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10577
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0698
_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^)+(0.0904P)^2^+8.6206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                8825
_reflns_number_total             10577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700762xsup4.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 4333348--4333351.cif.'
_cod_original_formula_sum        'C59 H56 Cu3.10 Mo N8 S5'
_cod_database_code               4333351