Two water-rich amphiphilic and hydrophilic coordination polymers: syntheses, structures and proton conduction behaviors in Nafion composite membranes
Huan, Zhipeng; Zou, Huiqi; Wang, Na; Lu, Jing; Liu, Houting; Wang, Suna; Li, Yunwu; CrystEngComm 26 (2024) 4339–4349; doi:10.1039/D4CE00455H

data_7249034
_publ_section_title
;
 Two water-rich amphiphilic and hydrophilic coordination polymers:
 syntheses, structures and proton conduction behaviors in Nafion composite
 membranes
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4339
_journal_page_last               4349
_journal_paper_doi               10.1039/D4CE00455H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C24 H26 Cd1.5 N3 O11'
_chemical_formula_weight         701.08
_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-2018/3
_audit_update_record
;
2024-04-29 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                84.048(3)
_cell_angle_beta                 79.544(4)
_cell_angle_gamma                83.723(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2225(5)
_cell_length_b                   11.0134(5)
_cell_length_c                   12.1627(4)
_cell_measurement_reflns_used    3046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7590
_cell_measurement_theta_min      3.7070
_cell_volume                     1333.59(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8474
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.240
_diffrn_reflns_theta_max         67.240
_diffrn_reflns_theta_min         3.709
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     1182
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0688P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3749
_reflns_number_total             4777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00455h2.cif
_cod_data_source_block           exp_10769
_cod_depositor_comments
'Adding full bibliography for 7249034--7249035.cif.'
_cod_original_formula_sum        'C24 H26 Cd1.50 N3 O11'
_cod_database_code               7249034
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.349
_shelx_estimated_absorpt_t_max   0.399
_shelx_res_checksum              90061