A new polymeric chain formed by paradodecatungstate clusters and [Cu(en)2]2+ complexes: hydrothermal synthesis and characterization of [Cu(en)2]3[{Cu(en)2}2(H2W12O42)]�12H2OElectronic supplementary information (ESI) available: thermal variations of the magnetic susceptibility of compound 1. See http://www.rsc.org/suppdata/dt/b3/b301917a/
Lin, Bi-Zhou; Chen, Yan-Min; Liu, Pei-De; Dalton Transactions  (2003) 2474–; doi:10.1039/b301917a

data_7012857
_publ_section_title
;
 A new polymeric chain formed by paradodecatungstate clusters and
 [Cu(en)2]2+ complexes: hydrothermal synthesis and characterization of
 [Cu(en)2]3[{Cu(en)2}2(H2W12O42)]&#xFFFD;12H2OElectronic supplementary
 information (ESI) available: thermal variations of the magnetic
 susceptibility of compound 1. See
 http://www.rsc.org/suppdata/dt/b3/b301917a/
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2474
_journal_paper_doi               10.1039/b301917a
_journal_year                    2003
_chemical_formula_moiety         'Cu5 C20 H80 N20 W12 H2 O42 O12 H24'
_chemical_formula_sum            'C20 H106 Cu5 N20 O54 W12'
_chemical_formula_weight         4015.15
_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                62.1440(10)
_cell_angle_beta                 67.294(3)
_cell_angle_gamma                77.875(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1989(7)
_cell_length_b                   14.0042(8)
_cell_length_c                   14.7254(9)
_cell_measurement_reflns_used    520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2050.4(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection
;
Rigaku R-AXIS RAPID diffractometer Control Software (RAPID AUTO)
;
_computing_data_reduction
;
TEXRAY (Molecuar Structure Corporation, 1987)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku R-AXIS-Parid IP'
_diffrn_measurement_method       'Oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18810
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    18.121
_exptl_absorpt_correction_T_max  0.6807
_exptl_absorpt_correction_T_min  0.0320
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1831
_exptl_crystal_size_max          0.616
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.324
_refine_ls_extinction_coef       0.00066(4)
_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   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+2.6375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                7882
_reflns_number_total             9153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301917a.txt
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7012857