Macrocyclic Tetraimines: Synthesis and Reversible Uptake of Diethyl Phthalate by a Porous Macrocycle.
Sanna, Elena; Escudero-Adán, Eduardo C; López, Carlos; Ballester, Pablo; Rotger, Carmen; Costa, Antonio; The Journal of organic chemistry 81 (2016) 5173–5180; doi:10.1021/acs.joc.6b00768

data_4036881
_publ_section_title
;
 Macrocyclic Tetraimines: Synthesis and Reversible Uptake of Diethyl
 Phthalate by a Porous Macrocycle.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5173
_journal_page_last               5180
_journal_paper_doi               10.1021/acs.joc.6b00768
_journal_volume                  81
_journal_year                    2016
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_cell_angle_alpha                90.00
_cell_angle_beta                 97.876(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9226(8)
_cell_length_b                   10.4233(9)
_cell_length_c                   20.7193(17)
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_cell_measurement_temperature    100(2)
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    Sir2011
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;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support whith MicroMount'
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_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
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; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
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_exptl_crystal_description       plate
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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^)+(0.1120P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                2323
_reflns_number_total             3982
_reflns_threshold_expression     >2sigma(I)
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_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_diffrn_measurement_specimen_suppport' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 

The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4036881