Encapsulation of two aromatics by a carcerand-like capsule of nanometre-scale dimensions
MacGillivray, Leonard R.; Diamente, Peter R.; Reid, Jennifer L.; Ripmeester, John A.; Chemical Communications  (2000) 359–; doi:10.1039/a909339g

data_7110799
_publ_section_title
;
 Encapsulation of two aromatics by a carcerand-like capsule of
 nanometre-scale dimensions
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              359
_journal_paper_doi               10.1039/a909339g
_journal_year                    2000
_chemical_formula_sum            'C40 H50 N4 O8'
_chemical_formula_weight         714.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                95.7270(10)
_cell_angle_beta                 94.8600(10)
_cell_angle_gamma                93.915(2)
_cell_formula_units_Z            3
_cell_length_a                   10.7307(7)
_cell_length_b                   15.0753(9)
_cell_length_c                   16.8818(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2699.4(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11939
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             1146
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_refine_ls_number_reflns         6097
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_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_obs          0.0719
_refine_ls_shift/esd_max         -0.016
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2347
_refine_ls_wR_factor_obs         0.1863
_reflns_number_observed          3549
_reflns_number_total             7075
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909339gsup1.cif
_cod_data_source_block           sad
_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^)+(0.1319P)^2^+0.0000P] 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^)+(0.1319P)^2^+0.0000P] 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_database_code               7110799