Selective guest recognition by a self-assembled paramagnetic cage complex
Simon Turega; Martina Whitehead; Benjamin R. Hall; Mairi F. Haddow; Christopher A. Hunter; Michael D. Ward; Chem. Commun. 48 (2012) 2752–; doi:10.1039/c2cc17369g

data_7107446
_publ_section_title
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 Selective guest recognition by a self-assembled paramagnetic cage complex
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_journal_name_full               'Chem. Commun.'
_journal_page_first              2752
_journal_paper_doi               10.1039/c2cc17369g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C336 H264 Co8 N72, 3(C2 H3 N), 16(Cl O4), 2(OH2)'
_chemical_formula_sum            'C342 H277 Cl16 Co8 N75 O66'
_chemical_formula_weight         7532.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   28.8897(14)
_cell_length_b                   28.8897(14)
_cell_length_c                   53.152(6)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.24
_cell_measurement_theta_min      2.43
_cell_volume                     38418(5)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.56
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            118146
_diffrn_reflns_theta_full        66.65
_diffrn_reflns_theta_max         66.65
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  0.6254
_exptl_absorpt_correction_T_min  0.4527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11610
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         15004
_refine_ls_number_restraints     830
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.1003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.2842
_reflns_number_gt                11048
_reflns_number_total             15004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17369g.txt
_cod_data_source_block           mikeward_1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7107446