Poly[[[μ-1,4-bis(pyridin-4-ylcarbonyl)piperazine-κ2 N:N′][μ-2-(2-carboxylatoeth-1-en-1-yl)benzoato-κ2 O:O 2]zinc(II)] 2.5 hydrate]: a tri-periodic coordination polymer with a dimer-based six-connected pcu topology
Glatz, Erika J.; LaDuca, Robert L.; IUCrData 8 (2023) x230811–; doi:10.1107/S2414314623008118

data_1569933
_publ_section_title
;
 Poly[[[\m-1,4-bis(pyridin-4-ylcarbonyl)piperazine-\k2
 N:N&#x2032;][\m-2-(2-carboxylatoeth-1-en-1-yl)benzoato-\k2 O:O
 2]zinc(II)] 2.5 hydrate]: a tri-periodic coordination polymer with a
 dimer-based six-connected pcu topology
;
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230811
_journal_paper_doi               10.1107/S2414314623008118
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Zn (C10 H6 O4) (C16 H16 N4 O2], 2.5H2 O'
_chemical_formula_moiety         'C26 H22 N4 O6 Zn, 2.5(H2 O)'
_chemical_formula_sum            'C26 H27 N4 O8.5 Zn'
_chemical_formula_weight         596.88
_chemical_name_systematic
;Poly[[[\m-1,4-bis(pyridin-4-ylcarbonyl)piperazine-\k^2^<i>N</i>:<i>N</i>'][\m-2-(2-carboxylatoeth-1-en-1-yl)benzoato-\k^2^<i>O</i>:<i>O</i>^2^]zinc(II)]
2.5 hydrate]
;
_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
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_cell_angle_alpha                90.9460(10)
_cell_angle_beta                 111.5000(10)
_cell_angle_gamma                94.5860(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7753(7)
_cell_length_b                   11.2349(8)
_cell_length_c                   12.6422(9)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.332
_cell_measurement_theta_min      2.249
_cell_volume                     1286.11(16)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
SAINT (Bruker, 2014)
;
_computing_data_reduction
;
SAINT Bruker, 2014)
;
_computing_molecular_graphics
;
<i>CrystalMaker X</i> (Palmer, 2020)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21745
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         1.733
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       plate
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0576P)^2^+1.1933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                4072
_reflns_number_total             4731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4097.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C26 H27 N4 O8.50 Zn'
_cod_database_code               1569933
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.892
_shelx_hkl_checksum              10323
_shelx_res_checksum              22509