Expansion of a 2 + 2 Macrocycle into a 6 + 6 Macrocycle: Template Effect of Cadmium(II).
Gregoliński, Janusz; Slepokura, Katarzyna; Paćkowski, Tomasz; Lisowski, Jerzy; Organic letters 16 (2014) 4372–; doi:10.1021/ol501602f

data_1517415
_publ_section_title
;
 Expansion of a 2 + 2 Macrocycle into a 6 + 6 Macrocycle: Template Effect
 of Cadmium(II).
;
_journal_issue                   17
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_journal_page_first              4372
_journal_paper_doi               10.1021/ol501602f
_journal_volume                  16
_journal_year                    2014
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
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CrysAlis CCD, Oxford Diffraction Ltd.,
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
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Kuma KM4-CCD kappa-geometry diffractometer with a Sapphire2 
CCD camera 
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_diffrn_measurement_method       'omega scan'
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.09
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0721
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0929
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_reflns_number_gt                1648
_reflns_number_total             2442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol501602f_si_002.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 1517415--1517418.cif.'
_cod_database_code               1517415
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.993
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_shelx_hkl_checksum              96822