A functional mesoporous ionic crystal based on polyoxometalate.
Kawahara, Ryosuke; Niinomi, Kazuma; Kondo, Junko N.; Hibino, Mitsuhiro; Mizuno, Noritaka; Uchida, Sayaka; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2805–2809; doi:10.1039/c5dt04556h

data_7038032
_publ_section_title
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 A functional mesoporous ionic crystal based on polyoxometalate.
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_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2805
_journal_page_last               2809
_journal_paper_doi               10.1039/c5dt04556h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C54 H192 Cr10 N18 O197 P2 W24'
_chemical_formula_sum            'C54 H192 Cr10 N18 O197 P2 W24'
_chemical_formula_weight         9240.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-01-12 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.494(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   57.01(2)
_cell_length_b                   24.477(11)
_cell_length_c                   18.797(7)
_cell_measurement_reflns_used    1395
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.37
_cell_volume                     25506(17)
_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 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0683
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            88037
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.664
_exptl_absorpt_coefficient_mu    11.312
_exptl_absorpt_correction_T_max  0.104
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17056.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         4.57
_refine_diff_density_min         -2.09
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     984
_refine_ls_number_reflns         23232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0853P)^2^+957.6824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                17792
_reflns_number_total             23232
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5dt04556h2.cif
_cod_data_source_block           130720-2
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038032.cif.
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_cod_original_cell_volume        25506(18)
_cod_database_code               7038032
_shelx_res_checksum              93147