μ~3~-Dodecatungsto(V,VI)aluminato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>''-tris[aquabis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II)]
Lu, Yu-Kun; Qu, Yuan-Yuan; Tian, Ming-Ming; Diao, Cheng-Lin; Liu, Yun-Qi; Acta Crystallographica Section E 67 (2011) m1778–m1779; doi:10.1107/S1600536811048288

data_2232681
_publ_section_title
;
 \m~3~-Dodecatungsto(V,VI)aluminato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>''-tris[aquabis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)]
;
_journal_coeditor_code           GK2416
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1778
_journal_page_last               m1779
_journal_paper_doi               10.1107/S1600536811048288
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Al Cu3 W12 O40 (C2 H8 N2)6 (H2 O)3]'
_chemical_formula_moiety         'C12 H54 Al Cu3 N12 O43 W12'
_chemical_formula_sum            'C12 H54 Al Cu3 N12 O43 W12'
_chemical_formula_weight         3478.47
_chemical_name_systematic
;
\m~3~-Dodecatungsto(V,VI)aluminato-
\k^3^<i>O</i>:<i>O</i>':<i>O</i>''-tris[aquabis(ethylenediamine-
\k^2^<i>N</i>,<i>N</i>')copper(II)]
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.9719(14)
_cell_length_b                   17.9719(14)
_cell_length_c                   29.335(5)
_cell_measurement_reflns_used    4488
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.26
_cell_volume                     8205.5(17)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w 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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            22760
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.380
_exptl_absorpt_correction_T_max  0.178
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9252
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.851
_refine_diff_density_min         -3.557
_refine_ls_extinction_coef       0.000015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0089P)^2^+625.9202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                1864
_reflns_number_total             2220
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2416.cif
_cod_data_source_block           I
_cod_original_cell_volume        8206(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2232681
_cod_database_fobs_code          2232681