Magnetism, Electron Paramagnetic Resonance, Electrochemistry, and Mass Spectrometry of the Pentacopper(II)-Substituted Tungstosilicate [Cu5(OH)4(H2O)2(A-α-SiW9O33)2]10-, A Model Five-Spin Frustrated Cluster
Saritha Nellutla; Johan van Tol; Naresh S. Dalal; Li-Hua Bi; Ulrich Kortz; Bineta Keita; Louis Nadjo; Gregory A. Khitrov; Alan G. Marshall; Inorganic Chemistry 44 (2005) 9795–9806; doi:10.1021/ic0512633

data_4310246
_publ_section_title
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Magnetism, Electron Paramagnetic Resonance, Electrochemistry, and Mass
Spectrometry of the Pentacopper(II)-Substituted Tungstosilicate
[Cu5(OH)4(H2O)2(A-\a-SiW9O33)2]10-, A Model Five-Spin Frustrated Cluster
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9795
_journal_page_last               9806
_journal_paper_doi               10.1021/ic0512633
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cu5 H45 K10 O90.5 Si2 W18'
_chemical_formula_weight         5567.6
_chemical_name_systematic
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 ? 
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_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                100.0840(10)
_cell_angle_beta                 101.9270(10)
_cell_angle_gamma                103.3990(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4108(7)
_cell_length_b                   15.5496(8)
_cell_length_c                   24.1156(12)
_cell_measurement_reflns_used    9279
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.29
_cell_volume                     4653.2(4)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33458
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    23.653
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    3.823
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4676
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.938
_refine_diff_density_min         -2.184
_refine_diff_density_rms         0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         22732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0685
_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^)+(0.0864P)^2^+161.4147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                19331
_reflns_number_total             22732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0512633si20050727_035928.cif
_cod_data_source_block           testabs
_cod_depositor_comments
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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 
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_cod_database_code               4310246