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_4309818
_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
'C44 H84 Cu4 N24 O10, 2(C24 H46 Cu2 N4 O9), 13(H2 O)'
_chemical_formula_sum            'C92 H202 Cu8 N32 O41'
_chemical_formula_weight         2921.18
_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                69.443(4)
_cell_angle_beta                 89.050(3)
_cell_angle_gamma                65.844(3)
_cell_formula_units_Z            1
_cell_length_a                   14.843(3)
_cell_length_b                   16.772(3)
_cell_length_c                   16.935(3)
_cell_measurement_reflns_used    701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.21
_cell_measurement_theta_min      2.45
_cell_volume                     3561.7(12)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18278
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1538
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.066
_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     805
_refine_ls_number_reflns         12663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0544
_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^)+(0.05P)^2^+1.85P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                9453
_reflns_number_total             12663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050475xsi20050331_052219.cif
_cod_data_source_block           244
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3561.6(12)
_cod_database_code               4309818