A novel Cu(II)-W(V) bimetallic assembly magnet {[Cu(en)~2~]~3~[W(CN)~8~]~2~·H~2~O}∞ (en = ethylenediamine) with cube-like W~8~Cu~12~ units from a coordinated anion template self-assembly reaction
Li, Dong-Feng; Gao, Song; Zheng, Li-Min; Sun, Wei-Yin; Okamura, Taka-aki; Ueyama, Norikazu; Tang, Wen-Xia; New Journal of Chemistry 26 (2002) 485–489; doi:10.1039/b108791f

data_7050736
_publ_section_title
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 A novel Cu(II)-W(V) bimetallic assembly magnet
 {[Cu(en)~2~]~3~[W(CN)~8~]~2~&#x00B7;H~2~O}\\infty
 (en = ethylenediamine) with cube-like W~8~Cu~12~ units from
 a coordinated anion template self-assembly reaction
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_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              485
_journal_page_last               489
_journal_paper_doi               10.1039/b108791f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C28 H50 Cu3 N28 O W2'
_chemical_formula_weight         1353.28
_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                87.479(2)
_cell_angle_beta                 87.473(2)
_cell_angle_gamma                88.683(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4759(12)
_cell_length_b                   14.7380(16)
_cell_length_c                   15.3325(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2362.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14855
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    6.238
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Dark-blue
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.013
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         10407
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                7139
_reflns_number_total             10407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108791f.txt
_cod_data_source_block           Cu3W2
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7050736