Guest water-induced reversible regulation of proton conduction in a two-dimensional nickel(II) coordination polymer
Sun, Ao-Na; Dong, Fu-Wan; Chen, Yi; Zhang, Si-Chen; Liu, Rui-Han; Zhu, Junlun; Shao, Dong; CrystEngComm  (2025) –; doi:10.1039/D5CE00938C

data_7251298
_publ_section_title
;
 Guest water-induced reversible regulation of proton conduction in a
 two-dimensional nickel(II) coordination polymer
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00938C
_journal_year                    2025
_chemical_formula_moiety         'C36 H42 N4 Ni2 O14, 5.75(H2 O)'
_chemical_formula_sum            'C36 H53.5 N4 Ni2 O19.75'
_chemical_formula_weight         975.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-10-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-10-20 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.870(11)
_cell_length_b                   19.429(12)
_cell_length_c                   23.223(13)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.28
_cell_volume                     4409(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_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  0.1512
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56365
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.287
_diffrn_reflns_theta_min         2.058
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             2046
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0526P)^2^+0.2043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5765
_reflns_number_total             7865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00938c2.cif
_cod_data_source_block           a_a_CCDC2
_cod_original_cell_volume        4410(6)
_cod_original_formula_sum        'C36 H53.50 N4 Ni2 O19.75'
_cod_database_code               7251298
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.754
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O19(0.75) H19C(0.75) H19D(0.75)
3.a Free rotating group:
 O2(H2A,H2B), O7(H7A,H7B), O9(H9A,H9B), O15(H15A,H15B), O17(H17C,H17D),
 O19(H19C,H19D)
3.b Rotating group:
 O6(H6A,H6B), O1(H1A,H1B), O5(H5A,H5B), O14(H14A,H14B), O8(H8A,H8B), O4(H4A,H4B)
3.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C32(H32A,
 H32B), C35(H35A,H35B)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C15(H15), C18(H18),
 C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C33(H33), C34(H34)
;
_shelx_res_checksum              27120
_olex2_submission_special_instructions 'No special instructions were received'