[1,2,4]Triazolo[4,3-a]Pyridines as Bridging Ligands-Magnetism of Azole-Bridged Dinuclear Copper(II) Complexes Influenced by the Trigonal Distortion Parameter τ.
Kaase, Dominic; Gotzmann, Carla; Rein, Stephan; Lan, Yanhua; Kacprzak, Sylwia; Klingele, Julia; Inorganic chemistry 53 (2014) 5546–5555; doi:10.1021/ic500226z

data_4338441
_publ_section_title
;
 [1,2,4]Triazolo[4,3-a]Pyridines as Bridging Ligands-Magnetism of
 Azole-Bridged Dinuclear Copper(II) Complexes Influenced by the Trigonal
 Distortion Parameter \t.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5546
_journal_page_last               5555
_journal_paper_doi               10.1021/ic500226z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
 (Cu2 C72 H60 N24), 4(Cl O4), 1.5(C H4 O), 3.5(H2 O)
;
_chemical_formula_sum            'C73.5 H73 Cl4 Cu2 N24 O21'
_chemical_formula_weight         1897.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                111.201(2)
_cell_angle_beta                 106.719(2)
_cell_angle_gamma                98.5170(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1823(3)
_cell_length_b                   12.7822(3)
_cell_length_c                   14.8869(6)
_cell_measurement_reflns_used    5586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.51
_cell_volume                     1985.64(12)
_computing_data_collection       'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'f\ and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_source         'microfused sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34234
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.9346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9131
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0740
_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^)+(0.0671P)^2^+8.0963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                6736
_reflns_number_total             9131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500226z_si_006.cif
_cod_data_source_block           jmk356
_cod_depositor_comments
'Adding full bibliography for 4338438--4338442.cif.'
_cod_original_cell_volume        1985.64(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C73.50 H73 Cl4 Cu2 N24 O21'
_cod_database_code               4338441