Tris(2-aminoethyl)amine based tripodal urea receptors for oxalate: encapsulation of staggered vs. planar conformers.
Bose, Purnandhu; Dutta, Ranjan; Ghosh, Pradyut; Organic & biomolecular chemistry 11 (2013) 4581–4584; doi:10.1039/c3ob41071d

data_7152976
_publ_section_title
;
 Tris(2-aminoethyl)amine based tripodal urea receptors for oxalate:
 encapsulation of staggered vs. planar conformers.
;
_journal_issue                   28
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4581
_journal_page_last               4584
_journal_paper_doi               10.1039/c3ob41071d
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C44 H65 F4 N8 O5'
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_cell_formula_units_Z            4
_cell_length_a                   13.761(5)
_cell_length_b                   14.036(5)
_cell_length_c                   25.220(9)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
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_cell_volume                     4733(3)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'MERCURY 2.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
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_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.9647
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_exptl_crystal_colour            BLOCK
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       COLORLESS
_exptl_crystal_F_000             1844
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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^)+(0.1744P)^2^+3.7746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2750
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob41071d.txt
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7152976