Spin Control in Ladderlike Hexanuclear Copper(II) Complexes with Metallacyclophane Cores
Emilio Pardo; Kevin Bernot; Miguel Julve; Francesc Lloret; Joan Cano; Rafael Ruiz-García; Fernando S. Delgado; Catalina Ruiz-Pérez; Xavier Ottenwaelder; Yves Journaux; Inorganic Chemistry 43 (2004) 2768–2770; doi:10.1021/ic049875v

data_4310942
_publ_section_title
;
 Spin Control in Ladderlike Hexanuclear Copper(II) Complexes with
 Metallacyclophane Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2768
_journal_page_last               2770
_journal_paper_doi               10.1021/ic049875v
_journal_volume                  43
_journal_year                    2004
_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_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2004-01-18T23:11:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_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_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/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
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         6.4
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4056
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.05
_refine_diff_density_rms         0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_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      1.031
_refine_ls_R_factor_all          0.2658
_refine_ls_R_factor_gt           0.183
_refine_ls_shift/su_max          1.264
_refine_ls_shift/su_mean         0.198
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+498.7424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3987
_refine_ls_wR_factor_ref         0.4377
_reflns_number_gt                14630
_reflns_number_total             27696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049875vsi20040130_035803.cif
_cod_data_source_block           compound4
_cod_database_code               4310942