Molecular-Programmed Self-Assembly of Homo- and Heterometallic Penta- and Hexanuclear Coordination Compounds: Synthesis, Crystal Structures, and Magnetic Properties of Ladder-Type CuII2MIIx (M = Cu, Ni;x= 3, 4) Oxamato Complexes with CuII2 Metallacyclophane Cores
Emilio Pardo; Rafael Ruiz-García; Francesc Lloret; Miguel Julve; Joan Cano; Jorge Pasán; Catalina Ruiz-Pérez; Yasmine Filali; Lise-Marie Chamoreau; Yves Journaux; Inorganic Chemistry 46 (2007) 4504–4514; doi:10.1021/ic062453w

data_4307963
_publ_contact_author_address
;
 Laboratorio de Rayos X y Materiales Moleculares
 Dpto. F\'isica Fundamental II. Facultad de F\'isica
 Universidad de La Laguna
 E-38204. La Laguna. Tenerife
 Spain
;
_publ_contact_author_email       caruiz@ull.es
_publ_contact_author_name        'Professor Catalina Ruiz-P\'erez'
_publ_section_title
;
Molecular-Programmed Self-Assembly of Homo- and Heterometallic Penta- and
Hexanuclear Coordination Compounds: Synthesis, Crystal Structures, and
Magnetic Properties of Ladder-Type CuII2MIIx (M = Cu, Ni;x= 3, 4) Oxamato
Complexes with CuII2 Metallacyclophane Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4504
_journal_page_last               4514
_journal_paper_doi               10.1021/ic062453w
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C56 H100 Cl4 Cu6 N16 O28'
_chemical_formula_weight         1968.56
_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                93.678(10)
_cell_angle_beta                 93.388(11)
_cell_angle_gamma                85.662(13)
_cell_formula_units_Z            4
_cell_length_a                   21.470(4)
_cell_length_b                   21.508(5)
_cell_length_c                   20.3051(17)
_cell_measurement_temperature    293(2)
_cell_volume                     9316(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67543
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         6.40
_exptl_absorpt_coefficient_mu    1.534
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4056
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1981
_refine_ls_number_reflns         27696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.2649
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.734
_refine_ls_shift/su_mean         0.135
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+474.9625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.4371
_reflns_number_gt                14630
_reflns_number_total             27696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062453w-file005.cif
_cod_data_source_block           compound-5
_cod_database_code               4307963