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_2108784
_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)]'
_chemical_formula_moiety         'C16 H18 N2 O7 Zn'
_chemical_formula_sum            'C16 H18 N2 O7 Zn'
_chemical_formula_weight         415.71
_chemical_name_systematic
;
Aquabis(1,6-dimethyl-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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                70.187(5)
_cell_angle_beta                 82.585(6)
_cell_angle_gamma                79.659(6)
_cell_formula_units_Z            2
_cell_length_a                   8.2959(3)
_cell_length_b                   10.1989(4)
_cell_length_c                   10.3466(4)
_cell_measurement_reflns_used    10800
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      68.270
_cell_measurement_theta_min      4.555
_cell_volume                     808.01(6)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2015)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2015)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
Mercury (Macrae et al., 2020) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015b)'
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      138(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11343
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.252
_diffrn_reflns_theta_min         4.555
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0392P)^2^+0.9376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2715
_reflns_number_total             2856
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {371e62fc-c0f2-47c1-8f42-b9f3f79ac403}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes y
_cod_data_source_file            lo5086sup1.cif
_cod_data_source_block           2
_cod_database_code               2108784
_cod_database_fobs_code          2108784
_shelx_estimated_absorpt_t_min   0.365
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              55804
_shelx_hkl_checksum              76926