Redox-Induced Reversible Uptake‒Release of Cations in Porous Ionic Crystals Based on Polyoxometalate: Cooperative Migration of Electrons with Alkali Metal Ions
Kawahara, Ryosuke; Uchida, Sayaka; Mizuno, Noritaka; Chemistry of Materials 27 (2015) 2092–; doi:10.1021/cm504526z

data_4002189
_publ_section_title
;
 Redox-Induced Reversible Uptake--Release of Cations in Porous Ionic
 Crystals Based on Polyoxometalate: Cooperative Migration of Electrons
 with Alkali Metal Ions
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2092
_journal_paper_doi               10.1021/cm504526z
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         'C48 Cr6 K Mo12 N6 O66 P'
_chemical_formula_sum            'C48 Cr6 K Mo12 N6 O66 P'
_chemical_formula_weight         3249.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.84(3)
_cell_angle_beta                 72.18(3)
_cell_angle_gamma                72.14(3)
_cell_formula_units_Z            2
_cell_length_a                   13.527(8)
_cell_length_b                   20.304(13)
_cell_length_c                   20.367(12)
_cell_measurement_reflns_used    12573
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      1.63
_cell_volume                     4998(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29187
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3080.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.740
_refine_diff_density_min         -3.660
_refine_ls_goodness_of_fit_ref   1.784
_refine_ls_number_parameters     671
_refine_ls_number_reflns         16385
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.2332
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.5534
_reflns_number_gt                10074
_reflns_number_total             16385
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm504526z_si_004.cif
_cod_data_source_block           131014-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 4002187--4002189.cif.
;
_cod_original_cell_volume        4998(6)
_cod_database_code               4002189