Self-assembly hexanuclear metallacontainer hosting halogenated guest species and sustaining structure of 3D coordination framework
Evgen Govor; Andrey Lysenko; David Quinonero; Eduard Rusanov; Alexander Chernega; Jens Moellmer; Reiner Staudt; Harald Krautscheid; Antonio Frontera; Konstantin Domasevitch; Chem.Commun. 47 (2011) 1764–; doi:10.1039/c0cc04433d

data_7105934
_publ_section_title
;
 Self-assembly hexanuclear metallacontainer hosting halogenated guest
 species and sustaining structure of 3D coordination framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              1764
_journal_paper_doi               10.1039/c0cc04433d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C68 H132 Cd2 Cl4 Cu6 N30 O19'
_chemical_formula_weight         2421.88
_chemical_name_systematic
;
Cadmium(II) Tetrachlorocadmato(II)-hexakis-[\m-(4-(1,2,4-triazol-4-yl)-
3,5-dimethylpyrazolato]-hexa-\m-hydroxido-hexacopper(II) Solvate
13 Ethanol
;
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6467(10)
_cell_length_b                   22.6467(10)
_cell_length_c                   22.6467(10)
_cell_measurement_reflns_used    31909
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      5.04
_cell_volume                     11614.9(9)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31909
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         5.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.7626
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.568
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1152P)^2^+5.8590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                2374
_reflns_number_total             3333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04433D.TXT
_cod_data_source_block           (3)
_cod_database_code               7105934