[(C~5~H~5~N)~2~H]~3~[PW~12~O~40~]
Hashimoto, Masato; Misono, Makoto; Acta Crystallographica Section C 50 (1994) 231–233; doi:10.1107/S010827019300825X

data_2009433
_publ_contact_author
;
  Dr. Masato Hashimoto
  Department of Synthetic Chemistry,
  Faculty of Engineering,
  The University of Tokyo,
  Hongo, Bunkyo, Tokyo 113,
  Japan
;
_publ_section_title
;
 [(C~5~H~5~N)~2~H]~3~[PW~12~O~40~]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              231
_journal_page_last               233
_journal_paper_doi               10.1107/S010827019300825X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '(C10 H11 N2)3 3+, P W12 O40 3-'
_chemical_formula_sum            'C30 H33 N6 O40 P W12'
_chemical_formula_weight         3355.39
_space_group_IT_number           148
_symmetry_cell_setting           'rhombohedral (hexagonal setting)'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_type_scat_source
'SHELX76 (Sheldrick, 1976) (C, H, N, O, P); IntTabIV Table 2.2B (W)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.126(2)
_cell_length_b                   22.126(2)
_cell_length_c                   10.290(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.45
_cell_measurement_theta_min      15.43
_cell_volume                     4362.7(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction        'SHELX76 (Sheldrick, 1976)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_solution
;  UNICSIII (Sakurai & Kobayashi, 1979);
   SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RIGAKU AFC-5R rotating Mo anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4630
_diffrn_reflns_theta_max         35.1
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type
'empirical \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.83
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             4434
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.25
_refine_diff_density_min         -2.98
_refine_ls_goodness_of_fit_obs   1.003
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2447
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.2911/[\s^2^(F) + 0.001152F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2447
_reflns_number_total             3572
_reflns_observed_criterion       F>=3.0\s(F)
_cod_data_source_file            as1071.cif
_cod_data_source_block           py6pw12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.2911/[\s^2^(F) +
0.001152F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.2911/[\s^2^(F) + 0.001152F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4377.0(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2009433