Synthesis, crystal structure and magnetic properties of a CuII?WV/IV bimetallic complex with a novel open framework structureElectronic supplementary information (ESI) available: thermal analysis, IR spectra, XRD pattern, magnetic susceptibilities and magnetic hysteresis loop for complex 1. See http://www.rsc.org/suppdata/dt/b3/b304276f/
Chen, Feng-Tai; Li, Dong-Feng; Gao, Song; Wang, Xin-Yi; Li, Yi-Zhi; Zheng, Li-Min; Tang, Wen-Xia; Dalton Transactions  (2003) 3283–; doi:10.1039/b304276f

data_7013097
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of a CuII?WV/IV
 bimetallic complex with a novel open framework structureElectronic
 supplementary information (ESI) available: thermal analysis, IR
 spectra, XRD pattern, magnetic susceptibilities and magnetic
 hysteresis loop for complex 1. See
 http://www.rsc.org/suppdata/dt/b3/b304276f/
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3283
_journal_paper_doi               10.1039/b304276f
_journal_year                    2003
_chemical_formula_moiety         'C84 H137 Cu10 N34 O30 W3, 6(H2 O)'
_chemical_formula_sum            'C84 H149 Cu10 N34 O36 W3'
_chemical_formula_weight         3398.40
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   32.349(2)
_cell_length_b                   20.892(2)
_cell_length_c                   21.162(2)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.59
_cell_measurement_theta_min      2.32
_cell_volume                     14302(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            80241
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.929
_exptl_absorpt_correction_T_max  0.459
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS,Bruker(2000)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             6764
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.955
_refine_diff_density_min         -3.785
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         15528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0414P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                9910
_reflns_number_total             15528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304276f.txt
_cod_data_source_block           wcu1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'Pbcn '
_cod_database_code               7013097