Syntheses, Structures, and Magnetic Properties of Unusual Nonlinear Polynuclear Copper(II) Complexes Containing Derivatives of 1,2,4-Triazole and Pivalate Ligands
Jian-Hao Zhou; Ru-Mei Cheng; You Song; Yi-Zhi Li; Zhi Yu; Xue-Tai Chen; Zi-Ling Xue; Xiao-Zeng You; Inorganic Chemistry 44 (2005) 8011–8022; doi:10.1021/ic050475x

data_4309816
_publ_section_title
;
Syntheses, Structures, and Magnetic Properties of Unusual Nonlinear
Polynuclear Copper(II) Complexes Containing Derivatives of 1,2,4-Triazole
and Pivalate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8011
_journal_page_last               8022
_journal_paper_doi               10.1021/ic050475x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '2(C34 H64 Cu4 N8 O14), 4(C H4 O), H4 O2'
_chemical_formula_sum            'C72 H148 Cu8 N16 O34'
_chemical_formula_weight         2290.38
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.708(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   13.9418(15)
_cell_length_b                   19.2427(19)
_cell_length_c                   11.7282(12)
_cell_measurement_reflns_used    832
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.67
_cell_measurement_theta_min      2.33
_cell_volume                     3081.0(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16376
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.8151
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0641
_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^)+(0.08P)^2^+1.88P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                3683
_reflns_number_total             6060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050475xsi20050331_052059.cif
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4309816