Combined XRD and infrared studies of pyridinium species in (PyH)(3)[PW(12)O(40)] single crystals.
Pichon, Céline; Mialane, Pierre; Marrot, Jérôme; Binet, Claude; Vimont, Alexandre; Travert, Arnaud; Lavalley, Jean-Claude; Physical chemistry chemical physics : PCCP 13 (2011) 322–327; doi:10.1039/c0cp00446d

data_7205529
_publ_section_title
;
 Combined XRD and infrared studies of pyridinium species in
 (PyH)(3)[PW(12)O(40)] single crystals.
;
_journal_issue                   1
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              322
_journal_page_last               327
_journal_paper_doi               10.1039/c0cp00446d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C15 H18 N3 O40 P W12'
_chemical_formula_weight         3117.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.045(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.216(3)
_cell_length_b                   14.035(3)
_cell_length_c                   12.988(3)
_cell_measurement_reflns_used    1058
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.14
_cell_volume                     2204.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.3949
_diffrn_reflns_av_sigmaI/netI    0.2922
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24722
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    31.306
_exptl_absorpt_correction_T_max  0.4535
_exptl_absorpt_correction_T_min  0.1458
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.695
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.687
_refine_diff_density_min         -4.095
_refine_diff_density_rms         0.861
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.2909
_refine_ls_R_factor_gt           0.1145
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2535
_refine_ls_wR_factor_ref         0.3095
_reflns_number_gt                1471
_reflns_number_total             3887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CP00446D.TXT
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2205.1(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7205529