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_7720528
_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 H22 Cu N8 O2, 2(P F6), 5.25(C3 H7 N O)'
_chemical_formula_sum            'C37.75 H58.75 Cu F12 N13.25 O7.25 P2'
_chemical_formula_weight         1167.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                115.408(14)
_cell_angle_beta                 97.499(17)
_cell_angle_gamma                100.703(14)
_cell_formula_units_Z            1
_cell_length_a                   8.964(3)
_cell_length_b                   13.137(4)
_cell_length_c                   14.005(4)
_cell_measurement_reflns_used    5233
_cell_measurement_temperature    170.0(5)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.55
_cell_volume                     1422.2(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      170.0(5)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Nonius KappaCCD '
_diffrn_measurement_method       ' \w and \f scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10403
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             603
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
The 51 electrons per unit cell removed by SQUEEZE correspond approximately to
1.25 molecules of disordered dimethylformamide. This solvent is included in the
formula, FW, density, etc., but is not in the model.
;
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5595
_refine_ls_number_restraints     345
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0715
_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^)+(0.1295P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                3516
_reflns_number_total             5595
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d5dt02551f1.cif
_cod_data_source_block           Compound7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_H-M      'P -1          '
_cod_database_code               7720528