Salinomycin Hydroxamic Acids: Synthesis, Structure, and Biological Activity of Polyether Ionophore Hybrids.
Borgström, Björn; Huang, Xiaoli; Chygorin, Eduard; Oredsson, Stina; Strand, Daniel; ACS medicinal chemistry letters 7 (2016) 635–640; doi:10.1021/acsmedchemlett.6b00079

data_4513874
_publ_section_title
;
 Salinomycin Hydroxamic Acids: Synthesis, Structure, and Biological
 Activity of Polyether Ionophore Hybrids.
;
_publ_section_keywords
;
(type here to add)
;
_journal_issue                   6
_journal_name_full               'ACS medicinal chemistry letters'
_journal_page_first              635
_journal_page_last               640
_journal_paper_doi               10.1021/acsmedchemlett.6b00079
_journal_volume                  7
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C42 H71 N Na O11'
_chemical_formula_sum            'C46 H79 F6 N Na O13 P'
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_space_group_name_H-M_alt        'P 21 21 21'
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2015-05-06 # Formatted by publCIF

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_cell_volume                     5329.7(7)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
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_computing_data_collection
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_publication_material
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Westrip, S. P. (2010). <i>J. Appl. Cryst.</i> <b>43</b>, 920--925.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55073
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.117
_diffrn_reflns_theta_min         2.583
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       cube
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 1379 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.01(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.715
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         18702
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.719
_refine_ls_R_factor_all          0.3259
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.896
_reflns_number_gt                4187
_reflns_number_total             18702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ml6b00079_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 4513874--4513876.cif.

 Adding full bibliography for 4513874--4513876.cif.
;
_cod_database_code               4513874
_publcif_datablock.id            {b9983ab9-9d76-4fc3-aba6-afe85f070ec5}
_shelxl_version_number           2013-4
_shelx_res_checksum              42830
_shelx_hkl_checksum              41238