Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering
May, Nóra Veronika; Nys, Kevin; Ching, H. Y. Vincent; Bereczki, Laura; Holczbauer, Tamás; Di Marco, Valerio B.; Bombicz, Petra; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520621000299

data_2108786
_publ_section_title
;
 Crystal structures of zinc(II) complexes with
 \b-hydroxypyridinecarboxylate ligands: examples of structure-directing
 effects used in inorganic crystal engineering
;
_journal_coeditor_code           LO5086
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621000299
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Zn2 (C7 H6 N1 O3)4 (H2 O1)2], 4H2 O'
_chemical_formula_moiety         'C28 H28 N4 O14 Zn2, 4(H2 O)'
_chemical_formula_sum            'C28 H36 N4 O18 Zn2'
_chemical_formula_weight         847.35
_chemical_name_systematic
'Bis(\m-1-methyl-3-oxidopyridinium-4-carboxylato)bis[aqua(1-methyl-3-oxidopyridinium-4-carboxylato)zinc(II)] tetrahydrate''
_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   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                84.248(2)
_cell_angle_beta                 74.706(2)
_cell_angle_gamma                85.908(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9237(5)
_cell_length_b                   8.5740(5)
_cell_length_c                   12.3954(8)
_cell_measurement_reflns_used    23527
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.06
_cell_volume                     807.32(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material
'PLATON (Spek, 2020) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015b)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
 scan:  N=1,PHI=270.0,CHI=40.0,OMEGA=20.0,220.0,5.0,COUPLE=0.00                
 scan:  N=2,PHI=90.0,CHI=30.0,OMEGA=20.0,220.0,5.0,COUPLE=0.00                 
 scan:  N=3,PHI=90.0,CHI=15.0,OMEGA=20.0,220.0,5.0,COUPLE=0.00                 
 scan:  N=4,PHI=0.0,CHI=0.0,OMEGA=20.0,220.0,5.0,COUPLE=0.00                   
 Orientation Matrix:
    UB11 -0.0323 UB12  0.0487 UB13  0.0731
    UB21  0.0985 UB22 -0.0620 UB23  0.0229
    UB31  0.0800 UB32  0.0869 UB33 -0.0342
    Matrix type: 'd*Trek'
;
_diffrn_measurement_device       'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27896
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         3.054
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  0.7765
_exptl_absorpt_correction_T_min  0.4294
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 2002)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3680
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.7795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3521
_reflns_number_total             3680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lo5086sup1.cif
_cod_data_source_block           4
_cod_database_code               2108786
_publcif_datablock.id            {e89792be-d3db-4a3e-9045-830443d808dd}
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.506
_shelx_estimated_absorpt_t_max   0.743
_shelx_res_checksum              20389
_shelx_hkl_checksum              87418
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
'<span class="funder"><span class="fundref-name" data-id="">FWO-MTA grant</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">contract</span> No. <span class="fundref-grant-id">PROJEKT2017-16</span></span>); </span><span class="funder"><span class="fundref-name" data-id="501100011019">Nemzeti Kutat&aacute;si Fejleszt&eacute;si &eacute;s Innov&aacute;ci&oacute;s Hivatal</span>, <span class="fundref-subname" data-id="501100003549">Hungarian Scientific Research Fund</span> (<span class="fundref-grant-group"><span class="fundref-grant-type">contract</span> No. <span class="fundref-grant-id">K124544</span></span>; <span class="fundref-grant-group"><span class="fundref-grant-type">contract</span> No. <span class="fundref-grant-id">KH129588</span></span>; <span class="fundref-grant-group"><span class="fundref-grant-type">contract</span> No. <span class="fundref-grant-id">PD128504</span> to <span class="fundref-grant-recipient">Tam&aacute;s Holczbauer</span></span>); </span><span class="funder"><span class="fundref-name" data-id="">Magyar Tudom&aacute;nyos Akad&eacute;mia, J. Bolyai Research Scholarship</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">scholarship</span> No. <span class="fundref-grant-id">BO/00109/17, </span> to <span class="fundref-grant-recipient">N&oacute;ra Veronika May</span></span>; <span class="fundref-grant-group"><span class="fundref-grant-type">scholarship</span> No. <span class="fundref-grant-id">BO/00146/17</span> to <span class="fundref-grant-recipient">Tam&aacute;s Holczbauer</span></span>).</span>'
_cod_database_fobs_code 2108786