A Hydrolytically Stable Cu(II)-Based Metal-Organic Framework with Easily Accessible Ligands for Water Harvesting.
Wang, Lu; Wang, Kecheng; An, Hao-Tian; Huang, Hongliang; Xie, Lin-Hua; Li, Jian-Rong; ACS applied materials & interfaces 13 (2021) 49509–49518; doi:10.1021/acsami.1c15240

data_4519085
_publ_section_title
;
 A Hydrolytically Stable Cu(II)-Based Metal-Organic Framework with Easily
 Accessible Ligands for Water Harvesting.
;
_journal_issue                   41
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              49509
_journal_page_last               49518
_journal_paper_doi               10.1021/acsami.1c15240
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C14 H12 Cu2 N10 O11'
_chemical_formula_weight         623.42
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7418(2)
_cell_length_b                   15.7418(2)
_cell_length_c                   22.3494(6)
_cell_measurement_reflns_used    2686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0450
_cell_measurement_theta_min      5.5810
_cell_volume                     5538.28(18)
_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-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.1688
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9152
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.030
_diffrn_reflns_theta_min         5.621
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     368
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0700
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1714
_reflns_number_total             2703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c15240_si_002.cif
_cod_data_source_block           BUT-205w
_cod_original_cell_volume        5538.3(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4519085
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              16741
_shelx_hkl_checksum              16612