Coexisting gases regulate the rates of water adsorption by a flexible one-dimensional coordination polymer.
Wang, AnQi; Zheng, Xin; Saito, Yuki; Tateishi, Arata; Huang, Yuan; Kamiya, Yuichi; Sato, Hiroyasu; Kondo, Atsushi; Takahashi, Kiyonori; Nakamura, Takayoshi; Noro, Shin-Ichiro; Chemical science 16 (2025) 18135–18140; doi:10.1039/d5sc01699a

data_1575544
_publ_section_title
;
 Coexisting gases regulate the rates of water adsorption by a flexible
 one-dimensional coordination polymer.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              18135
_journal_page_last               18140
_journal_paper_doi               10.1039/d5sc01699a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C27 H19 Cu2 N2 O11, 3(O)'
_chemical_formula_sum            'C27 H28 Cu2 N2 O14'
_chemical_formula_weight         731.59
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-03-03 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                98.869(2)
_cell_angle_beta                 98.980(2)
_cell_angle_gamma                111.275(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9417(2)
_cell_length_b                   10.7906(2)
_cell_length_c                   15.9286(3)
_cell_measurement_reflns_used    14053
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.4850
_cell_measurement_theta_min      2.8880
_cell_volume                     1530.99(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -188.00  -8.00   0.25   10.00    --  -98.00  55.00   0.00  720
  2  \w   -107.00  73.00   0.25   10.00    --  -17.00  27.00 -90.00  720
  3  \w   -188.00  -8.00   0.25   10.00    --  -98.00  55.00-180.00  720
  4  \w   -122.00 -20.00   0.25   10.00    --  -98.00  27.00  90.00  408
  5  \w   -187.00 -26.00   0.25   10.00    --  -98.00  55.00 -90.00  644
  6  \w   -122.00  -8.00   0.25   10.00    --  -98.00   0.00-180.00  456
  7  \w   -176.00 -29.00   0.25   10.00    --  -98.00  55.00  90.00  588
  8  \w     14.00  51.25   0.25   10.00    --  -17.00  55.00-180.00  149
  9  \w    -39.00 -14.00   0.25   10.00    --  -98.00  27.00 -90.00  100
 10  \w   -188.00  -8.00   0.25   10.00    --  -98.00   0.00   0.00  720
 11  \w   -188.00  -8.00   0.25   10.00    --  -98.00  27.00-180.00  720
 12  \w   -188.00  -8.00   0.25   10.00    --  -98.00  27.00   0.00  720
 13  \w   -107.00 -57.00   0.25   10.00    --  -17.00  55.00  90.00  200
;
_diffrn_measurement_device_type  'RIGAKU Micro Max-007 HF'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1643598000
_diffrn_orient_matrix_UB_12      0.0995236000
_diffrn_orient_matrix_UB_13      0.0252225000
_diffrn_orient_matrix_UB_21      0.0428905000
_diffrn_orient_matrix_UB_22      -0.1142411000
_diffrn_orient_matrix_UB_23      -0.0424650000
_diffrn_orient_matrix_UB_31      -0.0186496000
_diffrn_orient_matrix_UB_32      0.0426261000
_diffrn_orient_matrix_UB_33      -0.0876303000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19618
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.157
_diffrn_reflns_theta_min         2.885
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0775P)^2^+1.5841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5698
_reflns_number_total             5978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01699a2.cif
_cod_data_source_block           1DCuCPH2O
_cod_depositor_comments
'Adding full bibliography for 1575544--1575545.cif.'
_cod_database_code               1575544
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.799
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C25(H25), C26(H26), C16(H16), C2(H2), C20(H20), C4(H4),
 C6(H6), C5(H5), C18(H18), C9(H9), C19(H19), C11(H11), C13(H13), C12(H12)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_shelx_res_checksum              30347
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.685