Ligand Influence over the Formation of Dinuclear [2+2] versus Trinuclear [3+3] CuI Schiff Base Macrocyclic Complexes
Arnau Arbuse; Sukanta Mandal; Somnath Maji; Ma Angeles Martínez; Xavier Fontrodona; Diana Utz; Frank W. Heinemann; Sandra Kisslinger; Siegfried Schindler; Xavier Sala; Antoni Llobet; Inorganic Chemistry 50 (2011) 6878–6889; doi:10.1021/ic102185y

data_4325717
_publ_section_title
;
 Ligand Influence over the Formation of Dinuclear [2+2] versus Trinuclear
 [3+3] CuI Schiff Base Macrocyclic Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6878
_journal_page_last               6889
_journal_paper_doi               10.1021/ic102185y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C63 H72 Cu3 N12 O3, 3(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C66 H76 Cu3 F9 N12 O14 S3'
_chemical_formula_weight         1719.19
_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                104.45(3)
_cell_angle_beta                 111.79(3)
_cell_angle_gamma                106.39(3)
_cell_formula_units_Z            2
_cell_length_a                   15.72(2)
_cell_length_b                   16.73(2)
_cell_length_c                   18.04(3)
_cell_measurement_temperature    300(2)
_cell_volume                     3878(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega 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  0.1680
_diffrn_reflns_av_sigmaI/netI    0.3948
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44762
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       needle
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.766
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         18202
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.2927
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                4438
_reflns_number_total             18202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102185y_si_002_4.cif
_cod_data_source_block           5(CF3SO3)3
_cod_database_code               4325717