A structural model of the ferrichrome type siderophore: chiral preference induced by intramolecular hydrogen bonding networks in ferric trihydroxamate
Matsumoto, Kenji; Ozawa, Tomohiro; Jitsukawa, Koichiro; Einaga, Hisahiko; Masuda, Hideki; Chemical Communications  (2001) 978–; doi:10.1039/b100306m

data_7114935
_publ_section_title
;
 A structural model of the ferrichrome type siderophore: chiral preference
 induced by intramolecular hydrogen bonding networks in ferric
 trihydroxamate
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              978
_journal_paper_doi               10.1039/b100306m
_journal_year                    2001
_chemical_formula_moiety         'C21 H36 Fe N7 O9 '
_chemical_formula_sum            'C21 H36 Fe N7 O9'
_chemical_formula_weight         586.40
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_audit_creation_date             'Thu Nov 24 20:10:53 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.237(3)
_cell_length_b                   17.2371
_cell_length_c                   19.432(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      9.8
_cell_volume                     5773.6(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    sir92
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00580
_diffrn_orient_matrix_UB_12      0.01585
_diffrn_orient_matrix_UB_13      -0.04923
_diffrn_orient_matrix_UB_21      0.04625
_diffrn_orient_matrix_UB_22      -0.03465
_diffrn_orient_matrix_UB_23      -0.00449
_diffrn_orient_matrix_UB_31      -0.03453
_diffrn_orient_matrix_UB_32      -0.04375
_diffrn_orient_matrix_UB_33      -0.01429
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  10.17
_diffrn_reflns_av_sigmaI/netI    0.149
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5038
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        -2.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.694
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2472.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.536
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     344
_refine_ls_number_reflns         1585
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0526
_refine_ls_shift/esd_max         0.0720
_refine_ls_shift/esd_mean        0.0160
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0316
_reflns_number_observed          1585
_reflns_number_total             2519
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b100306m.txt
_cod_data_source_block           FeR-TAAE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00001|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5773(1)
_cod_original_formula_sum        'C21 H36 Fe N7 O9 '
_cod_database_code               7114935