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_2108785
_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          '[Zn (C8 H8 N1 O3)2 (H2 O1)], 2H2 O'
_chemical_formula_moiety         'C16 H18 N2 O7 Zn, 2(H2 O)'
_chemical_formula_sum            'C16 H22 N2 O9 Zn'
_chemical_formula_weight         451.72
_chemical_name_systematic
;
Aquabis(1,5-dimethyl-4-oxidopyridinium-3-carboxylato)zinc(II) dihydrate
;
_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   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 108.4350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8962(4)
_cell_length_b                   10.3334(3)
_cell_length_c                   16.6916(7)
_cell_measurement_reflns_used    33447
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.32
_cell_volume                     1782.94(11)
_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 0.998
_diffrn_measurement_details
;
 scan:  N=1,PHI=180.0,CHI=40.0,OMEGA=20.0,220.0,5.0,COUPLE=0.00                
 scan:  N=2,PHI=0.0,CHI=0.0,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=90.0,CHI=30.0,OMEGA=20.0,220.0,5.0,COUPLE=0.00                 
 scan:  N=5,PHI=0.0,CHI=15.0,OMEGA=20.0,220.0,5.0,COUPLE=0.00                  
 Orientation Matrix:
    UB11 -0.0710 UB12  0.0614 UB13 -0.0002
    UB21  0.0371 UB22  0.0064 UB23  0.0629
    UB31  0.0553 UB32  0.0745 UB33 -0.0053
    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  0.0459
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         3.321
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  0.7645
_exptl_absorpt_correction_T_min  0.3964
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 2002)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0435P)^2^+1.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2020
_reflns_number_total             2046
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {85b2cc6f-504a-4a75-b3aa-e20a7e1dbb15}
_cod_data_source_file            lo5086sup1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2108785
_cod_database_fobs_code          2108785
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.673
_shelx_res_checksum              31996
_shelx_hkl_checksum              25709