Structures and Sorption Properties of Ionic Crystals of Macrocation-Dawson-Type Polyoxometalates with Different Charges
Uchida, Sayaka; Kawamoto, Ryosuke; Akatsuka, Takeo; Hikichi, Shiro; Mizuno, Noritaka; Chemistry of Materials 17 (2005) 1367–1375; doi:10.1021/cm047879s

data_4000556
_publ_contact_author_address
;
Department of Applied Chemistry,
School of Engineering,
The University of Tokyo,
7-3-1 Hongo, Bunkyo, Tokyo 113-8656
Japan
;
_publ_contact_author_email       tmizuno@mail.ecc.u-tokyo.ac.jp
_publ_contact_author_fax         81(3)58417220
_publ_contact_author_name        'Prof. Noritaka Mizuno'
_publ_contact_author_phone       81(3)58417272
_publ_section_title
;
 Structures and Sorption Properties of Ionic Crystals of
 Macrocation-Dawson-Type Polyoxometalates with Different Charges
;
_journal_coden_ASTM              CMATEX
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1367
_journal_page_last               1375
_journal_paper_doi               10.1021/cm047879s
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'C12 Cr6 N4 O100 P2 W18'
_chemical_formula_weight         5483.32
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_method           'CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.009(4)
_cell_length_b                   16.009(4)
_cell_length_c                   21.785(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     4835(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4220
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_standards_decay_%        1.50
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.136
_exptl_absorpt_correction_T_max  0.012
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4812.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.59
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2320
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.1240
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                2320
_reflns_number_total             3812
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm047879ssi20041206_095001.cif
_cod_data_source_block           '_1a'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'psiscan' changed to 'psi-scan'
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 
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_cod_database_code               4000556