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_1517417
_publ_section_title
;
 Expansion of a 2 + 2 Macrocycle into a 6 + 6 Macrocycle: Template Effect
 of Cadmium(II).
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4372
_journal_paper_doi               10.1021/ol501602f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C72 H114 N18, 12(Cl), 26(H2 O)'
_chemical_formula_sum            'C72 H166 Cl12 N18 O26'
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;
 ?
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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Kuma KM4-CCD kappa-geometry diffractometer with a Sapphire2 
CCD camera 
;
_diffrn_measurement_method       'omega scan'
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_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.1440
_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9900
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.0736
_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^)+(0.0850P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4832
_reflns_number_total             9900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol501602f_si_002.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 1517415--1517418.cif.'
_cod_original_cell_volume        2698.2(16)
_cod_database_code               1517417
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.992
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_shelx_res_checksum              96205
_shelx_hkl_checksum              73266