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_2108783
_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 (C7 H6 N1 O3)2 (H2 O1)2]'
_chemical_formula_moiety         'C14 H16 N2 O8 Zn'
_chemical_formula_sum            'C14 H16 N2 O8 Zn'
_chemical_formula_weight         405.66
_chemical_name_systematic
;
Diaquabis(1-methyl-4-oxidopyridinium-3-carboxylato)zinc(II)
;
_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                97.966(7)
_cell_angle_beta                 103.385(7)
_cell_angle_gamma                115.659(5)
_cell_formula_units_Z            1
_cell_length_a                   7.2924(5)
_cell_length_b                   7.4450(5)
_cell_length_c                   8.0936(6)
_cell_measurement_reflns_used    5106
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.050
_cell_measurement_theta_min      5.840
_cell_volume                     370.76(5)
_computing_cell_refinement
; 
RAPID-AUTO (Rigaku, 2015)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2015)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2015)
;
_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      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.907
_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           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5106
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.050
_diffrn_reflns_theta_min         5.840
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 2011)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       Prism
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0327P)^2^+0.2713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1209
_reflns_number_total             1225
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {8ec8d5b9-49d5-4f5c-a2ce-e1d2d795c5be}
_cod_data_source_file            lo5086sup1.cif
_cod_data_source_block           1
_cod_database_code               2108783
_cod_database_fobs_code          2108783
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              47903
_shelx_hkl_checksum              2301