Crystal structure of tri(2-acetylpyrazinium) dodecatungstophosphate, [C6H8N2O]3[PW12O40]
Hai-Xing Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 243–; doi:

data_8102649
_publ_section_title
;
 Crystal structure of tri(2-acetylpyrazinium) dodecatungstophosphate,
 [C6H8N2O]3[PW12O40]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              243
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C108 H90 N36 O258 P6 W72'
_chemical_formula_weight         19442.46
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   18.3023(16)
_cell_length_b                   18.3023(16)
_cell_length_c                   24.937(2)
_cell_measurement_reflns_used    multi-scan
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.2392
_cell_measurement_theta_min      0.1620
_cell_volume                     7234.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12816
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    28.643
_exptl_absorpt_correction_T_max  0.2390
_exptl_absorpt_correction_T_min  0.0142
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8468
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    coustr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2834
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          1.782
_refine_ls_shift/su_mean         0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                1957
_reflns_number_total             2834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2896.cff
_cod_data_source_block           lhx444
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               8102649