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_4300222
_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
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_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            'C73 H93 Cl3 N4 O24'
_chemical_formula_weight         1516.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.30(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.766(11)
_cell_length_b                   17.159(10)
_cell_length_c                   25.958(9)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      4.7
_cell_volume                     7595(7)
_computing_cell_refinement       'same as above least-squares'
_computing_data_collection       'Siemens software'
_computing_data_reduction        'same as above'
_computing_molecular_graphics    'SHELXTL PC ver.5.03 (Sheldrick,1994)'
_computing_structure_refinement  'SHELXTL-PC ver.5.03 (Sheldrick,1994)'
_computing_structure_solution    'SHELXTL-PLUS (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       'theta-2theta 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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7419
_diffrn_reflns_theta_max         20.06
_diffrn_reflns_theta_min         2.51
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.200
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.203
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         7089
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.153
_refine_ls_restrained_S_obs      1.206
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_obs          0.0819
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+11.8777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2800
_refine_ls_wR_factor_obs         0.1872
_reflns_number_observed          3330
_reflns_number_total             7118
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+11.8777P] 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^)+(0.1070P)^2^+11.8777P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        7595.1(70)
_cod_database_code               4300222