Synthesis and structural characterization of the dichloride complex formed by carboxy-functionalized Cu(diazacyclam)2+ cation and its heterometallic coordination polymer with CdCl2
Tsymbal, Liudmyla V.; Andriichuk, Irina L.; Stoica, Alexandru-Constantin; Lampeka, Yaroslaw D.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025003792

data_2023490
_publ_section_title
;
 Synthesis and structural characterization of the dichloride complex
 formed by carboxy-functionalized Cu(diazacyclam)2+ cation and its
 heterometallic coordination polymer with CdCl2
;
_journal_coeditor_code           HB8137
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025003792
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Cu Cd (C16 H32 N6 O4) Cl2 (H2 O)], 1.25H2 O'
_chemical_formula_moiety         'C16 H34 Cd Cl2 Cu N6 O5, 1.25(H2 O)'
_chemical_formula_sum            'C16 H36.5 Cd Cl2 Cu N6 O6.25'
_chemical_formula_weight         659.85
_chemical_name_systematic
'Poly[[aqua[\m~3~-3,10-bis(3-carboxypropyl)-1,3,5,8,10,12-hexaazacyclotetradecane-\k^4^<i>N</i>^1^,<i>N</i>^5^,<i>N</i>^8^,<i>N</i>^12^:\k^2^<i>O</i>,<i>O</i>':\k^2^<i>O</i>'',<i>O</i>''']-\m-chloridocopper(II)cadmium(II]] 1.25-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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                80.305(3)
_cell_angle_beta                 80.117(3)
_cell_angle_gamma                64.149(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1565(4)
_cell_length_b                   10.4249(5)
_cell_length_c                   14.6531(7)
_cell_measurement_reflns_used    2340
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.53
_cell_volume                     1367.82(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12964
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.517
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       prism
_exptl_crystal_F_000             671
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4762
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0757P)^2^+2.6254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                3446
_reflns_number_total             4762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8137.cif
_cod_data_source_block           II
_cod_original_formula_sum        'C16 H36.50 Cd Cl2 Cu N6 O6.25'
_cod_database_code               2023490
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.916
_shelx_hkl_checksum              8552
_shelx_res_checksum              9188