Enhanced water stability of MOFs <i>via</i> multiple hydrogen bonds and their application in water harvesting.
Wang, Yi-Chao; Chen, Mo-Han; Fan, Zi-Wen; Wang, Yue; Huang, Cai-Xiang; Wang, Hui-Fang; Lang, Jian-Ping; Niu, Zheng; Chemical communications (Cambridge, England) 60 (2024) 10692–10695; doi:10.1039/d4cc03654a

data_7133637
_publ_section_title
;
 Enhanced water stability of MOFs <i>via</i> multiple hydrogen bonds and
 their application in water harvesting.
;
_journal_issue                   77
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10692
_journal_page_last               10695
_journal_paper_doi               10.1039/d4cc03654a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C27 H18 Cu3 N6 O15, 23(H2 O)'
_chemical_formula_sum            'C27 H64 Cu3 N6 O38'
_chemical_formula_weight         1271.46
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-06-26 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.5441(12)
_cell_length_b                   26.5441(12)
_cell_length_c                   37.881(2)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.17
_cell_volume                     26691(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            109946
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         1.798
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4475
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.6003.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             10544
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         13897
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0982P)^2^+150.2373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11309
_reflns_number_total             13897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03654a2.cif
_cod_data_source_block           mo_nz20240306a_0m
_cod_depositor_comments
'Adding full bibliography for 7133637--7133639.cif.'
_cod_original_cell_volume        26690(3)
_cod_database_code               7133637
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 Cu02-H01D \\sim Cu02-H01E
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
O00A \\sim O01Z: within 3.1A with sigma of 0.005 and sigma for terminal atoms
of 0.01 within 3.1A
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O012) \\sim Ueq, Uanis(O01Z) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O14) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: H01A(0.5) H01J(0.5) H01K(0.5) H01U(0.5) H01D(0.5) H01E(0.5)
 O020(0.5) H02A(0.5) H02B(0.5) O021(0.5) H02C(0.5) H02D(0.5) O022(0.5)
 H02E(0.5) H02F(0.5) O023(0.5) H02G(0.5) H02H(0.5) O7(0.25) H7A(0.25) H7B(0.25)
 O4(0.25) H4A(0.25) H4B(0.25) O5(0.375) H5A(0.375) H5B(0.375) O6(0.125)
 H6A(0.125) H6B(0.125) O2(0.25) H2A(0.25) H2B(0.25) O1(0.25) H1A(0.25)
 H1B(0.25) O3(0.125) H3A(0.125) H3B(0.125) O8(0.125) H8A(0.125) H8B(0.125)
 O9(0.25) H9A(0.25) H9B(0.25) O10(0.25) H10A(0.25) H10B(0.25) O12(0.125)
 H12A(0.125) H12B(0.125) O11(0.25) H11A(0.25) H11B(0.25) O13(0.125) H13A(0.125)
 H13B(0.125) O14(0.125) H14A(0.125) H14B(0.125) O15(0.5) H15A(0.5) H15B(0.5)
 O16(0.25) H16A(0.25) H16B(0.25) O17(0.125) H17A(0.125) H17B(0.125) O18(0.25)
 H18A(0.25) H18B(0.25)
4.a Riding coordinates:
 O00H(H00C,H00D), O00J(H00E,H00F), O00K(H00G,H00K), N00L(H00L), O00M(H00H,
 H00I), O00N(H00J,H00M), N00O(H00O), O00P(H00N,H00P), O00R(H00Q,H00R),
 O00V(H00T,H00U), O00W(H00V,H00W), O00X(H00X,H00Y), O00Y(H00Z,H), O00Z(H00,HA),
 O012(H01A,H01B), O013(H01F,H01G), O018(H01J,H01K), O019(H01L,H01O), O01F(H01Q,
 H01R), O01G(H01S,H01T), O01O(H01U,H01V), O01V(H01W,H01X), O01Z(H01D,H01E),
 O020(H02A,H02B), O021(H02C,H02D), O022(H02E,H02F), O023(H02G,H02H), O7(H7A,
 H7B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B), O2(H2A,H2B), O1(H1A,H1B), O3(H3A,
 H3B), O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B), O12(H12A,H12B), O11(H11A,H11B),
  O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B), O17(H17A,
 H17B), O18(H18A,H18B)
4.b Rotating group:
 O009(H00A,H00B)
4.c Aromatic/amide H refined with riding coordinates:
 N00S(H00S), C010(H010), C016(H016), C017(H017), C01A(H01C), C01H(H01H),
 C01I(H01I), C01M(H01M), C01N(H01N), C01P(H01P)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              83806
_shelx_hkl_checksum              9939
_shelx_fab_checksum              35497
_olex2_submission_special_instructions 'No special instructions were received'