Ferromagnetically coupled dimer of Cu(II)-substituted gamma-decatungstosilicate.
Liu, Hongsheng; Gómez-García, Carlos J; Peng, Jun; Feng, Yuhua; Su, Zhongmin; Sha, Jingquan; Wang, Lixia; Inorganic chemistry 46 (2007) 10041–10043; doi:10.1021/ic701296m

data_4339369
_publ_section_title
;
 Ferromagnetically coupled dimer of Cu(II)-substituted
 gamma-decatungstosilicate.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10041
_journal_page_last               10043
_journal_paper_doi               10.1021/ic701296m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Cu4 H0 Na8 O90 Si2 W16'
_chemical_formula_weight         4875.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 101.943(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.965(8)
_cell_length_b                   10.722(5)
_cell_length_c                   21.757(9)
_cell_measurement_reflns_used    18658
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      1.65
_cell_volume                     4100(3)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1071
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18658
_diffrn_reflns_theta_full        26.16
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    23.552
_exptl_crystal_colour            'PALE BLUE'
_exptl_crystal_density_diffrn    3.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.041
_refine_diff_density_max         4.939
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0770
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                5523
_reflns_number_total             8073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701296m-file006.cif
_cod_data_source_block           ds3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         2437.93
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'H0 Cu2 K0 Na4 O45 Si W8'
_cod_database_code               4339369