Synthesis, crystal structure, and density functional theory study of a zinc(II) complex containing terpyridine and pyridine-2,6-dicarboxylic acid ligands: Analysis of the interactions with amoxicillin
Tella, Adedibu C.; Obaleye, Joshua A.; Olawale, Margaret D.; Vianney Ngororabanga, Jean Marie; Ogunlaja, Adeniyi S.; Bourne, Susan A.; Comptes Rendus Chimie 22 (2019) 3–12; doi:10.1016/j.crci.2018.11.007

data_1566108
_publ_section_title
;
 Synthesis, crystal structure, and density functional theory study of a
 zinc(II) complex containing terpyridine and pyridine-2,6-dicarboxylic
 acid ligands: Analysis of the interactions with amoxicillin
;
_journal_issue                   1
_journal_name_full               'Comptes Rendus Chimie'
_journal_page_first              3
_journal_page_last               12
_journal_paper_doi               10.1016/j.crci.2018.11.007
_journal_volume                  22
_journal_year                    2019
_chemical_formula_sum            'C22 H22 N4 O8 Zn'
_chemical_formula_weight         535.80
_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   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                85.465(7)
_cell_angle_beta                 84.808(6)
_cell_angle_gamma                82.950(7)
_cell_formula_units_Z            4
_cell_length_a                   8.431(3)
_cell_length_b                   12.696(4)
_cell_length_c                   21.701(7)
_cell_measurement_reflns_used    159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.46
_cell_measurement_theta_min      9.04
_cell_volume                     2290.4(13)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.941
_diffrn_reflns_theta_min         1.620
_exptl_absorpt_coefficient_mu    1.129
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0604P)^2^+0.3823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1527
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6125
_reflns_number_total             9878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CRC-2019-22-3.cif
_cod_data_source_block           eu207
_cod_original_cell_volume        2290.6(13)
_cod_database_code               1566108
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              75757
_shelx_hkl_checksum              91464