Octanuclear and Nonanuclear Supramolecular Copper(II) Complexes with Linear "Tritopic" Ligands: Structural and Magnetic Studies
Victoria A. Milway; Virginie Niel; Tareque S. M. Abedin; Zhiqiang Xu; Laurence K. Thompson; Hilde Grove; David O. Miller; Stewart R. Parsons; Inorganic Chemistry 43 (2004) 1874–1884; doi:10.1021/ic030113u

data_4310690
_publ_section_title
;
 Octanuclear and Nonanuclear Supramolecular Copper(II) Complexes with
 Linear "Tritopic" Ligands: Structural and Magnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1874
_journal_page_last               1884
_journal_paper_doi               10.1021/ic030113u
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C120 H134 Cu9 N60 O52'
_chemical_formula_weight         3820.73
_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                76.602(2)
_cell_angle_beta                 89.710(2)
_cell_angle_gamma                89.960(2)
_cell_formula_units_Z            2
_cell_length_a                   19.0832(16)
_cell_length_b                   19.1410(16)
_cell_length_c                   23.4911(19)
_cell_measurement_reflns_used    5555
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.260
_cell_measurement_theta_min      2.297
_cell_volume                     8347.0(12)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\w 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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46327
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         0.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.71832
_exptl_absorpt_correction_T_min  0.42954
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3902
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_refine_diff_density_max         2.591
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2171
_refine_ls_number_reflns         33501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3126
_refine_ls_wR_factor_ref         0.3464
_reflns_number_gt                21220
_reflns_number_total             33501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030113u_3.cif
_cod_data_source_block           shelxl(compound5)
_cod_database_code               4310690