Patterned recognition of amines and ammonium ions by a stimuli-responsive foldamer-based hexameric oligophenol host
Chang Sun; Changliang Ren; Yuchen Wei; Bo Qin; Huaqiang Zeng; Chem.Commun. 49 (2013) 5307–; doi:10.1039/c3cc42349b

data_7109360
_publ_section_title
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 Patterned recognition of amines and ammonium ions by a stimuli-responsive
 foldamer-based hexameric oligophenol host
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_journal_name_full               Chem.Commun.
_journal_page_first              5307
_journal_paper_doi               10.1039/c3cc42349b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C42 H37 Cl6 N5 O13'
_chemical_formula_weight         1032.47
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_cell_length_a                   14.4427(8)
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_cell_measurement_reflns_used    5252
_cell_measurement_temperature    223(2)
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_cell_volume                     4636.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
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_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
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_exptl_crystal_size_min          0.08
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_refine_ls_R_factor_gt           0.0708
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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^)+(0.1304P)^2^+2.6019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                5800
_reflns_number_total             8163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42349b.txt
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_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'mMonoclinic' 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_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109360