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_4325718
_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         'C48 H66 Cu3 N12, C4 H10 O, 3(C F3 O3 S)'
_chemical_formula_sum            'C55 H76 Cu3 F9 N12 O10 S3'
_chemical_formula_weight         1523.08
_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                84.485(10)
_cell_angle_beta                 80.547(9)
_cell_angle_gamma                86.199(10)
_cell_formula_units_Z            2
_cell_length_a                   11.383(6)
_cell_length_b                   14.732(8)
_cell_length_c                   20.652(11)
_cell_measurement_temperature    300(2)
_cell_volume                     3396(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.937
_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  0.3133
_diffrn_reflns_av_sigmaI/netI    0.5514
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51292
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       needle
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         16109
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.3572
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                3833
_reflns_number_total             16109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102185y_si_002_5.cif
_cod_data_source_block           6(CF3SO3)3
_cod_database_code               4325718