Supramolecular Assemblies with Calix[6]arenes and Copper Ions: from Dinuclear to Trinuclear Linear Arrangements of Hydroxo−Cu(II) Complexes
Izzet, Guillaume; Akdas, Huriye; Hucher, Nicolas; Giorgi, Michel; Prangé, Thierry; Reinaud, Olivia; Inorganic Chemistry 45 (2006) 1069–1077; doi:10.1021/ic051221e

data_4331593
_publ_section_title
;
 Supramolecular Assemblies with Calix[6]arenes and Copper Ions:&#x00A0;
 from Dinuclear to Trinuclear Linear Arrangements of Hydroxo&#x2212;Cu(II)
 Complexes
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1069
_journal_page_last               1077
_journal_paper_doi               10.1021/ic051221e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C192 H244 Cu2 N12 O14'
_chemical_formula_sum            'C211 H252 Cl2 Cu2 N12 O24'
_chemical_formula_weight         3538.25
_chemical_name_common
;
 bi-nuclear complex [Cu(calix6,Me3,Imbn3)OH]2 (ClO4)2
;
_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                68.94(10)
_cell_angle_beta                 86.57(10)
_cell_angle_gamma                77.22(10)
_cell_formula_units_Z            2
_cell_length_a                   17.341(2)
_cell_length_b                   23.216(2)
_cell_length_c                   30.088(2)
_cell_measurement_temperature    110(2)
_cell_volume                     11021(9)
_computing_cell_refinement       'DENZO (Otwinowsky & Minor, 1996) '
_computing_data_collection       'DENZO (Otwinowsky & Minor, 1996)'
_computing_data_reduction        'SCALEPACK (Otwinowsky & Minor, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'MAR RESERACH 345 Image Plate'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  'silicon III'
_diffrn_radiation_source         monochromatic
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.97200
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18481
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  120
_diffrn_standards_number         18481
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3772
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2262
_refine_ls_number_reflns         18481
_refine_ls_number_restraints     3720
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1561P)^2^+7.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2305
_reflns_number_gt                14548
_reflns_number_total             18481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051221esup1.cif
_cod_data_source_block           gi261
_cod_original_cell_volume        11021(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331593