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_7251296
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-10-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
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2025-10-20 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.841(9)
_cell_length_b                   19.441(15)
_cell_length_c                   23.234(17)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.28
_cell_volume                     4402(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44708
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.329
_diffrn_reflns_theta_min         2.057
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_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         0.406
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0305P)^2^+2.4124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7099
_reflns_number_total             8683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00938c2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'C36 H53.50 N4 Ni2 O19.75'
_cod_database_code               7251296
_shelx_shelxl_version_number     2018/3
_exptl_crystal_mounting_method
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
;
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7C,H7D} of O7, {H15A,H15B} of O15, All C(H,H) groups
 At 1.5 times of:
  {H4A,H4B} of O4, {H1A,H1B} of O1, {H6A,H6B} of O6, {H8A,H8B} of O8, {H5A,
  H5B} of O5, {H2A,H2B} of O2, {H17C,H17D} of O17, {H9A,H9B} of O9, {H19A,H19B}
  of O19, {H14A,H14B} of O14
2. Others
 Fixed Sof: O19(0.75) H19A(0.75) H19B(0.75)
3.a Riding coordinates:
 O7(H7C,H7D), O15(H15A,H15B), O19(H19A,H19B)
3.b Free rotating group:
 O2(H2A,H2B), O9(H9A,H9B), O17(H17C,H17D)
3.c Rotating group:
 O1(H1A,H1B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B), O8(H8A,H8B), O14(H14A,H14B)
3.d Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C17(H17A,H17B), C23(H23A,H23B), C30(H30A,H30B), C35(H35A,H35B),
 C36(H36A,H36B)
3.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C25(H25), C27(H27), C28(H28), C29(H29),
  C33(H33), C34(H34)
;
_shelx_res_checksum              32156
_olex2_submission_special_instructions 'No special instructions were received'