Design and synthesis of diverse Cd<sup>2+</sup>/Zn<sup>2+</sup>/Cu<sup>2+</sup> coordination polymers tuned by dicarboxylate and auxiliary 1,4-bis(pyridin-4-ylmethyl)piperazine ligands with luminescence and Hirshfeld surface analyses.
Jin, Nanhao; Liu, Yuqi; Dai, Siyu; Li, Yanghua; Wang, Xinying; Zhao, Yue; Liu, Xiaoming; Chen, Han; Luo, Huilong; Li, Wei; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) –; doi:10.1107/S2052520623007813

data_2312356
_publ_section_title
;
 Design and synthesis of diverse
 Cd<sup>2+</sup>/Zn<sup>2+</sup>/Cu<sup>2+</sup> coordination polymers
 tuned by dicarboxylate and auxiliary
 1,4-bis(pyridin-4-ylmethyl)piperazine ligands with luminescence and
 Hirshfeld surface analyses.
;
_journal_coeditor_code           AW5080
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623007813
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          ' [Zn (C8 H4 O5) (C16 H20 N4) (H2 O)]'
_chemical_formula_moiety         'C24 H26 N4 O6 Zn'
_chemical_formula_sum            'C24 H26 N4 O6 Zn'
_chemical_formula_weight         531.86
_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_date             2022-11-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                96.183(2)
_cell_angle_beta                 90.257(2)
_cell_angle_gamma                115.326(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6423(11)
_cell_length_b                   10.3812(13)
_cell_length_c                   12.9847(15)
_cell_measurement_reflns_used    4125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.34
_cell_volume                     1166.1(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7092
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.674
_diffrn_reflns_theta_min         2.750
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0646 before and 0.0224 after correction.
The Ratio of minimum to maximum transmission is 0.8792.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0111(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0402P)^2^+0.2235P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4520
_reflns_number_total             5105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5080sup1.cif
_cod_data_source_block           3
_cod_database_code               2312356
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1.a Riding coordinates:
 O1W(H1WA,H1WB), O5(H5)
1.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C20(H20),
 C21(H21), C23(H23), C24(H24)
;
_shelx_res_checksum              82433
_shelx_hkl_checksum              54242
_olex2_submission_special_instructions 'No special instructions were received'
_cod_database_fobs_code 2312356