The Generality of Architectural Isomerism in Designer Inclusion Frameworks
K. Travis Holman; Stephen M. Martin; Daniel P. Parker; Michael D. Ward; Journal of the American Chemical Society 123 (2001) 4421–4431; doi:10.1021/ja0030257

data_4115506
_publ_section_title
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 The Generality of Architectural Isomerism in Designer Inclusion
 Frameworks
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4421
_journal_page_last               4431
_journal_paper_doi               10.1021/ja0030257
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C18 H24 N3 O3 S'
_chemical_formula_weight         362.46
_chemical_name_common
'bis(guanidinium)-2,6-naphthalenedisulfonate, o-xylene clathrate '
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_cell_length_a                   7.5334(6)
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_computing_cell_refinement       'SAINT, Bruker'
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_computing_molecular_graphics
'XSEED, L. Barbour (1999); http://www.lbarbour.com/xseed'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'SMART platform CCD, Bruker (or Siemens)'
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_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_type   'simulated psi-scans '
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            colorless
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0516
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
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_reflns_number_gt                2673
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0030257_08.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monclinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4115506