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_7133639
_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, 6.205(H2 O)'
_chemical_formula_sum            'C27 H30.41 Cu3 N6 O21.2'
_chemical_formula_weight         968.88
_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     iterative
_audit_creation_date             2024-02-06
_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                   26.7494(6)
_cell_length_b                   26.7494(6)
_cell_length_c                   38.4189(15)
_cell_measurement_reflns_used    9088
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.38
_cell_volume                     27489.9(14)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0579
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            63586
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.345
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_type   none
_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    0.936
_exptl_crystal_description       block
_exptl_crystal_F_000             7857
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         12331
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+81.4983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10445
_reflns_number_total             12331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03654a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7133637--7133639.cif.'
_cod_original_cell_volume        27489.9(16)
_cod_original_formula_sum        'C27 H30.41 Cu3 N6 O21.20'
_cod_database_code               7133639
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.830
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1a_$1-H1a
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H9a(0.5) H9b(0.5) H12a(0.5) H12b(0.5) O25(0.375) H25a(0.375)
 H25b(0.375) O19(0.75) H19a(0.75) H19b(0.75) O26(0.5) H26a(0.5) H26b(0.5)
 O28(0.75) H28a(0.75) H28b(0.75) O27(0.5) H27a(0.5) H27b(0.5) O18(0.25)
 H18a(0.25) H18b(0.25) O23(0.08) H23a(0.08) H23b(0.08)
5.a Riding coordinates:
 O12(H12a,H12b), O24(H24a,H24b), O25(H25a,H25b), O21(H21a,H21b), O19(H19a,
 H19b), O26(H26a,H26b), O28(H28a,H28b), O27(H27a,H27b), O18(H18a,H18b),
 O23(H23a,H23b)
5.b Free rotating group:
 O17(H17a,H17b)
5.c Rotating group:
 O1(H1a,H1b), O9(H9a,H9b), O4(H4a,H4b)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'