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_4333348
_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
'C26 H30 Cu6 Mo2 N6 S12, 2(C24 H20 P), 2(C3 H7 N O)'
_chemical_formula_sum            'C80 H84 Cu6 Mo2 N8 O2 P2 S12'
_chemical_formula_weight         2209.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.924(3)
_cell_length_b                   31.721(6)
_cell_length_c                   9.4866(19)
_cell_measurement_reflns_used    12581
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     4478.3(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Shelxl-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      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            42999
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.8075
_exptl_absorpt_correction_T_min  0.7240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0689
_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^)+(0.0228P)^2^+18.7409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                6484
_reflns_number_total             8172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700762xsup1.cif
_cod_data_source_block           tmp
_cod_depositor_comments
'Adding full bibliography for 4333348--4333351.cif.'
_cod_original_cell_volume        4478.2(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4333348