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_2023489
_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 Cl2 (C16 H34 N6 O4)]'
_chemical_formula_moiety         'C16 H34 Cl2 Cu N6 O4'
_chemical_formula_sum            'C16 H34 Cl2 Cu N6 O4'
_chemical_formula_weight         508.93
_chemical_name_systematic
'[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^]dichloridocopper(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.808(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0036(5)
_cell_length_b                   15.8231(7)
_cell_length_c                   6.9325(3)
_cell_measurement_reflns_used    1452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.02
_cell_volume                     1081.29(9)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.996
_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  0.0891
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5849
_diffrn_reflns_theta_full        24.805
_diffrn_reflns_theta_max         24.805
_diffrn_reflns_theta_min         2.066
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.892
_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    1.563
_exptl_crystal_description       prism
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0246P)^2^+0.8397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                1509
_reflns_number_total             1844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8137.cif
_cod_data_source_block           I
_cod_database_code               2023489
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.926
_shelx_hkl_checksum              89873
_shelx_res_checksum              59132