An acid-stable hexaphosphate ester based metal‒organic framework and its polymer composite as proton exchange membrane
Cai, Kun; Sun, Fuxing; Liang, Xiaoqiang; Liu, Cong; Zhao, Nian; Zou, Xiaoqin; Zhu, Guangshan; Journal of Materials Chemistry A 5 (2017) 12943–; doi:10.1039/C7TA00169J

data_7236524
_publ_section_title
;
 An acid-stable hexaphosphate ester based metal--organic framework and its
 polymer composite as proton exchange membrane
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12943
_journal_paper_doi               10.1039/C7TA00169J
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C12 H44 O62 P12 Zn10'
_chemical_formula_weight         2205.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-05 deposited with the CCDC.
2017-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.12(3)
_cell_angle_beta                 91.11(3)
_cell_angle_gamma                106.09(3)
_cell_formula_units_Z            2
_cell_length_a                   11.962(2)
_cell_length_b                   14.897(3)
_cell_length_c                   22.540(5)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.46
_cell_volume                     3726.3(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_av_unetI/netI     0.1316
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85450
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    3.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         4.057
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         18485
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+49.4553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11288
_reflns_number_total             18485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta00169j2.cif
_cod_data_source_block           aaa_sq
_cod_database_code               7236524
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.511
_shelx_estimated_absorpt_t_max   0.569
_shelx_res_checksum              53418
_shelx_hkl_checksum              61124
_shelx_fab_checksum              70229