A stable polyoxometalate-based porous coordination polymer with high proton conductivity
Luo, Yu-Hui; Yi, Li-Qiang; Lu, Jia-Ni; Dong, Long-Zhang; Lan, Ya-Qian; CrystEngComm 20 (2018) 6077–; doi:10.1039/C8CE00693H

data_7231396
_publ_section_title
;
 A stable polyoxometalate-based porous coordination polymer with high
 proton conductivity
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6077
_journal_paper_doi               10.1039/C8CE00693H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C20 H52 Cu4 N12 O60 Si W12'
_chemical_formula_weight         3909.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1z5y7b
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.296(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.407(6)
_cell_length_b                   20.998(9)
_cell_length_c                   13.171(6)
_cell_measurement_reflns_used    7682
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.884
_cell_measurement_theta_min      2.156
_cell_volume                     3593(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  w/scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_number            6333
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         1.843
_exptl_absorpt_coefficient_mu    20.410
_exptl_absorpt_correction_T_max  0.294
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.613
_exptl_crystal_description       block
_exptl_crystal_F_000             3508
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.072
_refine_diff_density_min         -2.550
_refine_diff_density_rms         0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+451.3654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4249
_reflns_number_total             6333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00693h2.cif
_cod_data_source_block           mo_lan_0ma
_cod_depositor_comments          'Adding full bibliography for 7231396.cif.'
_cod_database_code               7231396
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              83063