Two-dimensional coordination polymers with high proton conductivity and ultrafast highly efficient molecular sieving constructed by structural inductive effect
Zhou, Liang; Ruan, Mingming; Meng, Wei; Wang, Qianping; Liu, Bo; Xuan, Xiaopeng; Zhang, Jun; Dalton Transactions  (2022) –; doi:10.1039/D2DT00364C

data_7709792
_publ_section_title
;
 Two-dimensional coordination polymers with high proton conductivity and
 ultrafast highly efficient molecular sieving constructed by structural
 inductive effect
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00364C
_journal_year                    2022
_chemical_formula_moiety
'C20 H8 Cu2 O16, Br, 2(Br0.5 H1.5 O0.75), 3.5(H2 O), 2(H3 O)'
_chemical_formula_sum            'C20 H24 Br2 Cu2 O23'
_chemical_formula_weight         919.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-10-29
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                67.116(2)
_cell_angle_beta                 89.982(2)
_cell_angle_gamma                75.517(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6566(4)
_cell_length_b                   10.5717(5)
_cell_length_c                   10.5825(5)
_cell_measurement_reflns_used    2109
_cell_measurement_temperature    101.0
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.764
_cell_volume                     759.56(7)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101.0
_diffrn_detector
'Bruker D8 Venture with photon2 CMOS detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type
'Bruker D8 Venture with photon2 CMOS detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3109
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         2.101
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.128
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 12623 reflections, Rint = 0.0582
 (8306 with I > 3sig(I), Rint = 0.0520)
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0807
_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^)+(0.0615P)^2^+15.7689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2463
_reflns_number_total             3109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00364c2.cif
_cod_data_source_block           HNNU-1beta
_cod_database_code               7709792
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.637
_shelx_estimated_absorpt_t_min   0.524
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: Br2(0.5) Br1(0.5) H8(0.5) H3(0.5) H2(0.5) H6(0.5) O9(0.75)
 H9A(0.75) H9B(0.75) O13(0.5) H13A(0.5) H13B(0.5) O10(0.25) H10A(0.25)
 H10B(0.25)
4.a Riding coordinates:
 O3(H3), O11(H11A,H11B), O12(H12A,H12B,H12C), O9(H9A,H9B), O13(H13A,H13B),
 O10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7)
4.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O2(H2), O6(H6)
;
_shelx_res_checksum              26731
_shelx_hkl_checksum              94407
_olex2_submission_special_instructions 'No special instructions were received'