A Cr(iii) supramolecular network composite membrane with high water stability and proton conductivity
Zhou, Shu-Fang; Zhang, Hong-Jie; Zhang, Chen-Xi; Wang, Qing-Lun; CrystEngComm 25 (2023) 2003–2010; doi:10.1039/D2CE01610A

data_7246362
_publ_section_title
;
 A Cr(iii) supramolecular network composite membrane with high water
 stability and proton conductivity
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2003
_journal_page_last               2010
_journal_paper_doi               10.1039/D2CE01610A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C18 H14 Cr2 N8 O10'
_chemical_formula_weight         606.37
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-05-12 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2581(15)
_cell_length_b                   19.176(4)
_cell_length_c                   7.9267(16)
_cell_measurement_reflns_used    2972
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8585
_cell_measurement_theta_min      2.1241
_cell_volume                     1078.2(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11829
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.786
_diffrn_reflns_theta_min         2.836
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0847
_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^)+(0.0230P)^2^+6.7056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2359
_reflns_number_total             2550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01610a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7246362.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246362
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.881
_shelxl_version_number           2014-3
_shelx_res_checksum              63585
_shelx_hkl_checksum              27889