Metal-Assembled Cobalt(II) Resorc[4]arene-Based Cage Molecules That Reversibly Capture Organic Molecules from Water and Act as NMR Shift Reagents
O. Danny Fox; Jenny F.-Y. Leung; Jesse M. Hunter; N. Kent Dalley; Roger G. Harrison; Inorganic Chemistry 39 (2000) 783–790; doi:10.1021/ic991235i

data_4300223
_publ_section_title
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Metal-Assembled Cobalt(II) Resorc[4]arene-Based Cage Molecules That
Reversibly Capture Organic Molecules from Water and Act as NMR Shift
Reagents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              783
_journal_page_last               790
_journal_paper_doi               10.1021/ic991235i
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C122.52 H160 Ba4 Co4 N8 O75'
_chemical_formula_weight         3729.68
_space_group_IT_number           88
_symmetry_cell_setting           TETRAGONAL
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.118(2)
_cell_length_b                   20.118(2)
_cell_length_c                   54.351(15)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.5
_cell_measurement_theta_min      4.6
_cell_volume                     21998(7)
_computing_cell_refinement       SAME
_computing_data_collection       'BRUKER SOFTWARE'
_computing_data_reduction        SAME
_computing_molecular_graphics    same
_computing_structure_refinement  'SHELXTL PC vers 5.03(Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'BRUKER P4'
_diffrn_measurement_method       THETA-2THETA
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1469
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            5803
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         2.29
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.068
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             7532
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.195
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         5014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_restrained_S_obs      1.195
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_obs          0.0988
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1678P)^2^+190.5998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3745
_refine_ls_wR_factor_obs         0.2586
_reflns_number_observed          2472
_reflns_number_total             5045
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1678P)^2^+190.5998P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1678P)^2^+190.5998P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        21996.5(71)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4300223