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_7720529
_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
'C44 H36 Cl2 Cu2 N16, 2(Cl), 4(C H Cl3), 8.4(C2 H3 N)'
_chemical_formula_sum            'C64.8 H65.2 Cl16 Cu2 N24.4'
_chemical_formula_weight         1880.09
_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
;
2024-02-18 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.861(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8729(13)
_cell_length_b                   20.8932(19)
_cell_length_c                   13.8843(13)
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      59.74
_cell_measurement_theta_min      3.43
_cell_volume                     3735.0(6)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26141
_diffrn_reflns_theta_full        60.39
_diffrn_reflns_theta_max         60.39
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    6.472
_exptl_absorpt_correction_T_max  0.7818
_exptl_absorpt_correction_T_min  0.4644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1910
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The 370 electrons removed by SQUEEZE are assumed to correspond to 16.8
molecules of disordered acetonitrile solvent per unit cell, or 8.4
molecules per Cu dimer. This solvent is included in the formula,
FW, density, etc., but is not in the model.
;
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2415
_reflns_number_gt                3620
_reflns_number_total             5451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d5dt02551f1.cif
_cod_data_source_block           Compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_original_formula_sum        'C64.8 H65.2 Cl16 Cu2 N24.4 '
_cod_database_code               7720529