Jørgensen Complex within a Molecular Container: Selective Encapsulation oftrans-[Co(en)2Cl2]+into Cucurbit[8]uril and Influence of Inclusion on Guest's Properties
Mitkina, Tatiana V.; Sokolov, Maxim N.; Naumov, Dmitry Y.; Kuratieva, Natalia V.; Gerasko, Olga A.; Fedin, Vladimir P.; Inorganic Chemistry 45 (2006) 6950–6955; doi:10.1021/ic060502z

data_4332551
_publ_section_title
;
 J\/orgensen Complex within a Molecular Container:&#x00A0; Selective
 Encapsulation oftrans-[Co(en)2Cl2]+into Cucurbit[8]uril and Influence of
 Inclusion on Guest's Properties
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6950
_journal_page_last               6955
_journal_paper_doi               10.1021/ic060502z
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C52 H98 Cl3 Co N36 O33'
_chemical_formula_weight         1920.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 105.6930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8936(7)
_cell_length_b                   16.4505(5)
_cell_length_c                   24.9447(8)
_cell_measurement_reflns_used    6645
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.17
_cell_volume                     9044.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64686
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.50
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         17083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+3.7043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                9341
_reflns_number_total             17083
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic060502zsup1.cif
_cod_data_source_block           mtv137
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4332551