Si-enterobactin from the endophytic Streptomyces sp. KT-S1-B5 ‒ a potential silicon transporter in Nature?
Timothee J. N. Kenla; Michel D. Kongue Tatong; Ferdinand Mouafo Talontsi; Birger Dittrich; Holm Frauendorf; Hartmut Laatsch; Chem.Commun. 49 (2013) 7641–; doi:10.1039/c3cc44437f

data_7109649
_publ_section_title
;
 Si-enterobactin from the endophytic Streptomyces sp. KT-S1-B5 -- a
 potential silicon transporter in Nature?
;
_journal_name_full               Chem.Commun.
_journal_page_first              7641
_journal_paper_doi               10.1039/c3cc44437f
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_compound_source        'Isolated natural product'
_chemical_formula_moiety         'C32 H28 N3 Na2 O18 Si'
_chemical_formula_sum            'C32 H28 N3 Na2 O18 Si'
_chemical_formula_weight         816.64
_chemical_name_common            'Complex between enterobactin and silicon'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 106.713(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2372(18)
_cell_length_b                   9.8524(15)
_cell_length_c                   15.840(3)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.1
_cell_measurement_theta_min      4.1075
_cell_volume                     1679.6(5)
_computing_cell_refinement       'SAINT V7.61A (Bruker AXS, 2008)'
_computing_data_collection       'Apex2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.61A (Bruker AXS, 2008)'
_computing_publication_material  'enCIFer 1.4, CCDC, 2011'
_computing_structure_refinement  'SHELXL-12 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6020
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 6000 Diffractometer'
_diffrn_orient_matrix_UB_11      2.2650883e-02
_diffrn_orient_matrix_UB_12      9.8435007e-02
_diffrn_orient_matrix_UB_13      4.8580267e-03
_diffrn_orient_matrix_UB_21      -2.3300067e-02
_diffrn_orient_matrix_UB_22      6.7767682e-03
_diffrn_orient_matrix_UB_23      -6.5723985e-02
_diffrn_orient_matrix_UB_31      -8.7047696e-02
_diffrn_orient_matrix_UB_32      2.3800062e-02
_diffrn_orient_matrix_UB_33      -1.3783025e-03
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33667
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.331
_diffrn_reflns_theta_min         2.913
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.6148
_exptl_crystal_description       cube
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 2609 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.018(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.4447P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                5913
_reflns_number_total             6167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc44437f.txt
_cod_data_source_block           enterobactin
_cod_database_code               7109649
_shelx_res_checksum              81998
_shelx_hkl_checksum              56963