Crystal structure and characterization of a new chain-like polyrotaxane zinc(II) coordination polymer with mixed pyridine-2,6-dicarboxylate and 1,4-bis(1H-imidazol-1-ylmethyl)benzene ligands
Kummuang, Chanikarn; Chainok, Kittipong; Wannarit, Nanthawat; Acta Crystallographica Section E Crystallographic Communications 81 (2025) 559–564; doi:10.1107/S2056989025004608

data_2023518
_publ_section_title
;
 Crystal structure and characterization of a new chain-like polyrotaxane
 zinc(II) coordination polymer with mixed pyridine-2,6-dicarboxylate and
 1,4-bis(1H-imidazol-1-ylmethyl)benzene ligands
;
_journal_coeditor_code           WM5758
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              559
_journal_page_last               564
_journal_paper_doi               10.1107/S2056989025004608
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac
'[Zn (C7 H3 N O4) (C14 H14 N4)] [Zn2 (C7 H3 N O4)2 (C14 H14 N4)2]0.5, 9H2 O'
_chemical_formula_moiety         '2(C21 H17 N5 O4 Zn), 9(H2 O)'
_chemical_formula_sum            'C42 H52 N10 O17 Zn2'
_chemical_formula_weight         1099.70
_chemical_name_systematic
;<i>catena</i>-Poly[[[[(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')zinc(II)]-\m-1,4-bis(1<i>H</i>-imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>^1^:<i>N</i>^1'^]
hemi{bis[\m-1,4-bis(1<i>H</i>-imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>^1^:<i>N</i>^1'^]bis[(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')zinc(II)]}] nonahydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.335(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.577(4)
_cell_length_b                   18.632(3)
_cell_length_c                   22.463(4)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.870
_cell_measurement_theta_min      2.634
_cell_volume                     10674(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       '\w and \f 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  0.0578
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            129120
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.633
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9915
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0550
_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^)+(0.1223P)^2^+11.6285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                8159
_reflns_number_total             9915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5758.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023518
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.829