Novel Hexanuclear Copper(II) Complex Built from a Simple Tetrachelating Triazole Ligand: Synthesis, Structure, and Magnetism
J. Hernández-Gil; N. Ovèjak; S. Ferrer; F. Lloret; A. Castiñeiras; Inorganic Chemistry 52 (2013) 2289–2291; doi:10.1021/ic3027946

data_4334067
_publ_section_title
;
 Novel Hexanuclear Copper(II) Complex Built from a Simple Tetrachelating
 Triazole Ligand: Synthesis, Structure, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2289
_journal_page_last               2291
_journal_paper_doi               10.1021/ic3027946
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C28 H46 Cl6 Cu6 N14 O42, 2(Cl O4), 10(H2 O)'
_chemical_formula_sum            'C28 H66 Cl8 Cu6 N14 O60'
_chemical_formula_weight         2223.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                67.589(2)
_cell_angle_beta                 76.747(2)
_cell_angle_gamma                71.487(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7330(3)
_cell_length_b                   13.2580(3)
_cell_length_c                   15.4740(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1915.52(10)
_computing_cell_refinement       'APEX2 Software (Bruker, 2010)'
_computing_data_collection       'APEX2 Software (Bruker, 2010)'
_computing_data_reduction        'APEX2 Software (Bruker, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD 1000'
_diffrn_measurement_method       'omega and phi 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13807
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.8703
_exptl_absorpt_correction_T_min  0.7494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       prism
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.026
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       0.0040(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         8744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2156P)^2^+0.2020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2984
_refine_ls_wR_factor_ref         0.3329
_reflns_number_gt                5543
_reflns_number_total             8744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3027946_si_002.cif
_cod_data_source_block           12acsf01
_cod_original_cell_volume        1915.52(9)
_cod_database_code               4334067