Controlled introduction of metal cations into polymerizable ionic liquid-polyoxomolybdate hybrid crystals
Kobayashi, Jun; Misawa, Toshiyuki; Umeda, Chihiro; Isono, Toru; Ono, Seiji; Naruke, Haruo; Okamura, Yosuke; Koguchi, Shinichi; Higuchi, Masashi; Nagase, Yu; Ito, Takeru; CrystEngComm 21 (2019) 629–; doi:10.1039/C8CE01658E

data_7231963
_publ_section_title
;
 Controlled introduction of metal cations into polymerizable ionic
 liquid-polyoxomolybdate hybrid crystals
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              629
_journal_paper_doi               10.1039/C8CE01658E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C24 H36 K2 Mo8 N6 O30'
_chemical_formula_sum            'C24 H36 K2 Mo8 N6 O30'
_chemical_formula_weight         1734.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-09-28 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                85.67(3)
_cell_angle_beta                 86.14(3)
_cell_angle_gamma                78.71(3)
_cell_formula_units_Z            1
_cell_length_a                   9.822(3)
_cell_length_b                   10.107(4)
_cell_length_c                   12.444(4)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.30
_cell_volume                     1206.2(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2095
_diffrn_reflns_av_unetI/netI     0.2175
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15617
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         3.225
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             836.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.66
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0628P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2386
_reflns_number_total             5482
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8ce01658e1.cif
_cod_data_source_block           20150904_Koba_a
_cod_depositor_comments
'Adding full bibliography for 7231962--7231964.cif.'
_cod_database_code               7231963
_shelx_res_checksum              4539