New conducting radical salts based upon Keggin-type polyoxometalates and perylene
Eugenio Coronado; José R. Galán-Mascarós; Carlos Giménez-Saiz; Carlos J. Gómez-García; Eugenia Martínez-Ferrero; Manuel Almeida; Elsa B. Lopes; Silvia C. Capelli; Rosa M. Llusar; J. Mater. Chem. 14 (2004) 1867–1872; doi:10.1039/b402630f

data_7204859
_publ_section_title
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 New conducting radical salts based upon Keggin-type polyoxometalates
 and perylene
;
_journal_issue                   12
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1867
_journal_page_last               1872
_journal_paper_doi               10.1039/b402630f
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'C122 H126 N2 O40 Si W12'
_chemical_formula_weight         4494.54
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.033(7)
_cell_angle_beta                 84.736(7)
_cell_angle_gamma                67.564(7)
_cell_formula_units_Z            2
_cell_length_a                   18.366(4)
_cell_length_b                   18.547(5)
_cell_length_c                   19.172(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5984(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.3147
_diffrn_reflns_av_sigmaI/netI    0.7176
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69750
_diffrn_reflns_theta_full        30.89
_diffrn_reflns_theta_max         30.89
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    11.574
_exptl_absorpt_correction_T_max  0.3924
_exptl_absorpt_correction_T_min  0.1348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4188
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         8.285
_refine_diff_density_min         -4.388
_refine_diff_density_rms         0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     539
_refine_ls_number_reflns         34799
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.4312
_refine_ls_R_factor_gt           0.1451
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3111
_refine_ls_wR_factor_ref         0.4150
_reflns_number_gt                7455
_reflns_number_total             34799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402630f.txt
_cod_data_source_block           compound3
_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_database_code               7204859