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_2312355
_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
'[Cd2 (C5 H6 O4)2 (C16 H20 N4) (H2 O)2], 3(CH3 O H), 8(H2 O)'
_chemical_formula_moiety         'C42 H56 Cd2 N8 O10, 8(H2 O), 2(C H4 O)'
_chemical_formula_sum            'C44 H80 Cd2 N8 O20'
_chemical_formula_weight         1265.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-11-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.232(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.447(2)
_cell_length_b                   14.4538(13)
_cell_length_c                   8.7016(7)
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.80
_cell_volume                     2931.5(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_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  0.0226
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8715
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         2.801
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0828 before and 0.0334 after correction.
The Ratio of minimum to maximum transmission is 0.8285.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0510P)^2^+1.5369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2809
_reflns_number_total             3305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5080sup1.cif
_cod_data_source_block           2
_cod_database_code               2312355
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.917
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1W-H1W
 0.86 with sigma of 0.02
 H4Wa-O4W
 0.86 with sigma of 0.02
 O3-C12
 1.4 with sigma of 0.02
 O3A-C12A
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C12A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C12)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) = Uanis(O3A)
Uanis(C12A) = Uanis(C12)
4. Others
 Fixed Sof: H11a(0.5) H11b(0.5) O3(0.25) H3(0.25) C12(0.25) H12a(0.25)
 H12b(0.25) H12c(0.25) O3A(0.25) H3A(0.25) C12A(0.25) H12d(0.25) H12e(0.25)
 H12f(0.25)
5.a Riding coordinates:
 O3W(H3Wa,H3Wb), O4W(H4Wa,H4Wb)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C10(H10b,H10a), C11(H11a,H11b), C6(H6a,H6b), C8(H8a,H8b)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
5.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C12A(H12d,H12e,H12f)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O3A(H3A)
;
_shelx_res_checksum              82540
_shelx_hkl_checksum              94949
_olex2_submission_special_instructions 'No special instructions were received'
_cod_database_fobs_code 2312355