Dimetallic complexes derived from a novel dinucleating chelating symmetric triazole ligand; crystal structure, magnetic properties and ESR study of bis[μ-3,5-diacetylamino-1,2,4-triazolato-O ′,N 1,N 2,O ″]bis[(nitrato)(aqua)copper(II)] ‡
Ferrer, Sacramento; van Koningsbruggen, Petra J.; Haasnoot, Jaap G.; Reedijk, Jan; Kooijman, Huub; Spek, Anthony L.; Lezama, Luis; Arif, Atta M.; Miller, Joel S.; Journal of the Chemical Society, Dalton Transactions  (1999) 4269–; doi:10.1039/a907740e

data_7027814
_publ_section_title
;
 Dimetallic complexes derived from a novel dinucleating chelating
 symmetric triazole ligand; crystal structure, magnetic properties and ESR
 study of
 bis[\m-3,5-diacetylamino-1,2,4-triazolato-O&#x200A;&#x2032;,N&#x200A;1,N&#x200A;2,O&#x200A;&#x2033;]bis[(nitrato)(aqua)copper(II)]&#x200A;&#x2021;
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4269
_journal_paper_doi               10.1039/a907740e
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C12 H18 Cu2 N12 O12'
_chemical_formula_sum            'C12 H18 Cu2 N12 O12'
_chemical_formula_weight         649.48
_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'
_cell_angle_alpha                103.69(11)
_cell_angle_beta                 98.36(9)
_cell_angle_gamma                110.57(11)
_cell_formula_units_Z            1
_cell_length_a                   7.221(8)
_cell_length_b                   8.463(13)
_cell_length_c                   10.585(12)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.63
_cell_measurement_theta_min      7.45
_cell_volume                     569.5(14)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Enraf-Nonius CAD4-F'
_diffrn_measurement_method       \w/2\q-scan
_diffrn_radiation_monochromator  Zr-filter
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3927
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.96
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.55
_refine_diff_density_min         -1.15
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_goodness_of_fit_ref   2.1
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.090
_refine_ls_shift/su_max          0.409
_refine_ls_shift/su_mean         0.021
_refine_ls_weighting_scheme      ?
_refine_ls_wR_factor_gt          0.119
_reflns_number_gt                1439
_reflns_number_total             2610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            907740esup1.cif
_cod_data_source_block           s594a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7027814