New trimeric polyoxotungstate aggregates based on [P2W12O48]14- building blocks.
Zhang, Zhi-Ming; Yao, Shuang; Li, Yang-Guang; Wang, Yong-Hui; Qi, Yan-Fei; Wang, En-Bo; Chemical communications (Cambridge, England)  (2008) 1650–1652; doi:10.1039/b718374g

data_7103040
_publ_section_title
;
 New trimeric polyoxotungstate aggregates based on [P2W12O48]14-
 building blocks.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1650
_journal_page_last               1652
_journal_paper_doi               10.1039/b718374g
_journal_year                    2008
_chemical_formula_sum            'Cu3 H126 K6 Na14 O214 P6 W41'
_chemical_formula_weight         12021.76
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.76(3)
_cell_angle_beta                 82.43(3)
_cell_angle_gamma                73.42(3)
_cell_formula_units_Z            2
_cell_length_a                   19.186(4)
_cell_length_b                   21.040(4)
_cell_length_c                   26.248(5)
_cell_measurement_temperature    150(2)
_cell_volume                     9860(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.1137
_diffrn_reflns_av_sigmaI/netI    0.1545
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            71175
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.454
_exptl_absorpt_correction_T_max  0.0672
_exptl_absorpt_correction_T_min  0.0581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10634
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         7.632
_refine_diff_density_min         -4.593
_refine_diff_density_rms         0.548
_refine_ls_extinction_coef       0.000112(8)
_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   1.034
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1401
_refine_ls_number_reflns         32034
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0778
_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^)+(0.0664P)^2^+560.6044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                19856
_reflns_number_total             32034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718374g.txt
_cod_data_source_block           1_compound_3
_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_original_formula_sum        'H126 Cu3 K6 Na14 O214 P6 W41'
_cod_database_code               7103040