Determination of the Molecular Structures of Ferric Enterobactin and Ferric Enantioenterobactin Using Racemic Crystallography.
Johnstone, Timothy C.; Nolan, Elizabeth M.; Journal of the American Chemical Society 139 (2017) 15245–15250; doi:10.1021/jacs.7b09375

data_4131725
_publ_section_title
;
 Determination of the Molecular Structures of Ferric Enterobactin and
 Ferric Enantioenterobactin Using Racemic Crystallography.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15245
_journal_page_last               15250
_journal_paper_doi               10.1021/jacs.7b09375
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C105 H88 As3 Fe N4 O17'
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 92.742(9)
_cell_angle_gamma                90
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_cell_length_a                   23.005(5)
_cell_length_b                   14.524(3)
_cell_length_c                   30.713(8)
_cell_measurement_reflns_used    2634
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.26
_cell_measurement_theta_min      2.38
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1612
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         21.261
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_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       tablet
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_exptl_crystal_size_max          0.180
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1856
_refine_ls_R_factor_gt           0.0974
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+160.7444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_sg_symbol_H-M      'P 21/n'
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_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.912
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_shelx_fab_checksum              75624