Bis[1,2(η^5^)-pentamethylcyclopentadienyl]dipyridine-3κ<i>N</i>,4κ<i>N</i>-tetra-μ~3~-sulfido-<i>tetrahedro</i>-dimolybdenum(V)dicopper(I) bis(perchlorate)
Ren, Zhi-Gang; Lang, Jian-Ping; Acta Crystallographica Section E 63 (2007) m837–m839; doi:10.1107/S1600536807007696

data_2212653
_publ_section_title
;Bis[1,2(\h^5^)-pentamethylcyclopentadienyl]dipyridine-3\k<i>N</i>,4\k<i>N</i>-tetra-\m~3~-sulfido-<i>tetrahedro</i>-dimolybdenum(V)dicopper(I)
 bis(perchlorate)
;
_journal_coeditor_code           NG2220
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m837
_journal_page_last               m839
_journal_paper_doi               10.1107/S1600536807007696
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 Mo2 (C10 H15)2 S4 (C5 H5 N)2] (Cl O4)2'
_chemical_formula_moiety         'C30 H40 Cu2 Mo2 N2 S4 2+ , 2Cl O4 -'
_chemical_formula_sum            'C30 H40 Cl2 Cu2 Mo2 N2 O8 S4'
_chemical_formula_weight         1074.80
_chemical_name_systematic
;
Bis[1,2(\h^5^)-pentamethylcyclopentadienyl]dipyridine-3\kN,4\kN-tetra-\m~3~-
sulfido-tetrahedro-dimolybdenum(V)dicopper(I) bis(perchlorate)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.217(2)
_cell_length_b                   22.171(4)
_cell_length_c                   16.594(3)
_cell_measurement_reflns_used    14841
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0402
_cell_volume                     3940.7(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Please provide details'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38154
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  0.6136
_exptl_absorpt_correction_T_min  0.5050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.529
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0361
_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^)+(0.045P)^2^+5.81P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                6734
_reflns_number_total             7198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2220.cif
_cod_data_source_block           I
_cod_original_cell_volume        3940.8(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212653
_cod_database_fobs_code          2212653