Discrete and polymeric supramolecular complexes assembled from Cu<sup>2+</sup> and isomeric xylylenebis(pyridyltriazoles).
Pokharel, Uttam R.; Fronczek, Frank R.; Maverick, Andrew W.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1259–1273; doi:10.1039/d5dt02551f

data_7720535
_publ_section_title
;
 Discrete and polymeric supramolecular complexes assembled from
 Cu<sup>2+</sup> and isomeric xylylenebis(pyridyltriazoles).
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1259
_journal_page_last               1273
_journal_paper_doi               10.1039/d5dt02551f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety
'C22 H20 Cu N8 O, 2(B F4), 2.72(C3 H7 N O), 0.5(C4 H10 O)'
_chemical_formula_sum            'C32.17 H44.08 B2 Cu F8 N10.73 O4.22'
_chemical_formula_weight         885.87
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-06-24 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.819(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.204(5)
_cell_length_b                   16.029(4)
_cell_length_c                   23.192(5)
_cell_measurement_reflns_used    5672
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      67.62
_cell_measurement_theta_min      3.49
_cell_volume                     7698(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49848
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         68.29
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.8169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
The 232 total electrons removed by SQUEEZE correspond to 5.8 disordered
dimethylformamide molecules per unit cell, or 0.72 per Cu complex. This
solvent is included in the formula, FW, density, etc., but is not in the
model.
;
_refine_diff_density_max         1.762
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         13417
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1793P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2392
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                8613
_reflns_number_total             13417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d5dt02551f1.cif
_cod_data_source_block           Uttam14
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720535