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_7204857
_publ_section_title
;
 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            'C121 H74 Cl2 Mo12 O40 P'
_chemical_formula_weight         3420.95
_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                88.27(3)
_cell_angle_beta                 86.65(3)
_cell_angle_gamma                86.02(3)
_cell_formula_units_Z            2
_cell_length_a                   14.059(3)
_cell_length_b                   14.270(3)
_cell_length_c                   27.053(5)
_cell_measurement_reflns_used    5327
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      3.05
_cell_volume                     5403.2(19)
_computing_cell_refinement       'CrysAlisRED 1.167 (Oxford-diffraction 2000)'
_computing_data_collection       'MAR345 software'
_computing_data_reduction        'CrysAlisRED 1.167 (Oxford-diffraction 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.6666666667
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '179 frames at 2deg rotation width'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7000(2)
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            71471
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3346
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.967
_refine_diff_density_min         -2.121
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       0.00142(11)
_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   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1591
_refine_ls_number_reflns         24856
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+61.2681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2164
_reflns_number_gt                20438
_reflns_number_total             24856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402630f.txt
_cod_data_source_block           compound1
_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               7204857