Synergetic effect in heterogeneous acid catalysis by a porous ionic crystal based on Al(iii)-salphen and polyoxometalate.
Kawahara, Ryosuke; Osuga, Ryota; Kondo, Junko N.; Mizuno, Noritaka; Uchida, Sayaka; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3105–3109; doi:10.1039/c6dt04552a

data_7041607
_publ_section_title
;
 Synergetic effect in heterogeneous acid catalysis by a porous ionic
 crystal based on Al(iii)-salphen and polyoxometalate.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3105
_journal_page_last               3109
_journal_paper_doi               10.1039/c6dt04552a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C81 H96 Al3 N6 O59 P W12'
_chemical_formula_sum            'C81 H96 Al3 N6 O59 P W12'
_chemical_formula_weight         4415.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-12-29 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.984(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   32.127(7)
_cell_length_b                   15.117(4)
_cell_length_c                   26.528(7)
_cell_measurement_reflns_used    25749
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      1.49
_cell_volume                     12866(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  SHELXL-2014/8
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            84606
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.368
_diffrn_reflns_theta_min         1.661
_exptl_absorpt_coefficient_mu    10.810
_exptl_absorpt_correction_T_max  0.115
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8152.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.80
_refine_diff_density_min         -2.15
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1298
_refine_ls_number_reflns         23484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0700P)^2^+463.4159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                17506
_reflns_number_total             23484
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6dt04552a2.cif
_cod_data_source_block           150928-1
_cod_depositor_comments          'Adding full bibliography for 7041607.cif.'
_cod_original_cell_volume        12866(5)
_cod_database_code               7041607
_shelx_res_checksum              4193