Hydrothermal synthesis and structures of three new copper complexes: [{Cu(2,2'-bipy}2(β-Mo8O26)], [{Cu(py)3}2{Cu(py)2}2(α-Mo8O26)] and [Cu(py)2]4[(SO4)Mo12O36]Electronic supplementary information (ESl) available: ESR spectra of 1 and 3, IR spectra of 1‒3. See http://www.rsc.org/suppdata/dt/b1/b111480h/
Yang, Wenbin; Lu, Canzhong; Zhuang, Honghui; Journal of the Chemical Society, Dalton Transactions  (2002) 2879–; doi:10.1039/b111480h

data_7011430
_publ_section_title
;
 Hydrothermal synthesis and structures of three new copper complexes:
 [{Cu(2,2'-bipy}2(\b-Mo8O26)], [{Cu(py)3}2{Cu(py)2}2(\a-Mo8O26)] and
 [Cu(py)2]4[(SO4)Mo12O36]Electronic supplementary information (ESl)
 available: ESR spectra of 1 and 3, IR spectra of 1--3. See
 http://www.rsc.org/suppdata/dt/b1/b111480h/
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2879
_journal_paper_doi               10.1039/b111480h
_journal_year                    2002
_chemical_formula_sum            'C40 H40 Cu4 Mo12 N8 O40 S'
_chemical_formula_weight         2710.30
_space_group_IT_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                107.8540(10)
_cell_angle_beta                 115.5690(10)
_cell_angle_gamma                103.0490(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1346(2)
_cell_length_b                   13.3362(3)
_cell_length_c                   13.3760(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1689.23(7)
_computing_cell_refinement       'Simens CCD SAINT'
_computing_data_collection       'Simens SMART CCD'
_computing_data_reduction        'Simens CCD SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens CCD SMART'
_diffrn_measurement_method       omega-scan
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8796
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    3.504
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.663954
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.00154(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+12.1229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                5369
_reflns_number_total             5870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111480h.txt
_cod_data_source_block           compound3
_cod_original_cell_volume        1689.23(6)
_cod_database_code               7011430