6-<small>L</small>-Alanineferrirubin, a Ferrichrome-type Siderophore from the Fungus <i>Aspergillus ochraceous</i>
Hossain, M. Bilayet; Jalal, Mahbubul A. F.; van der Helm, Dick; Acta Crystallographica Section C 53 (1997) 716–718; doi:10.1107/S0108270196015909

data_2006192
_publ_section_title
;
 6-<small>L</small>-Alanineferrirubin, a Ferrichrome-type Siderophore
 from the Fungus <i>Aspergillus ochraceous</i>
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              716
_journal_page_last               718
_journal_paper_doi               10.1107/S0108270196015909
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Fe (C41 H64 N9 O16)], 14H2 O1'
_chemical_formula_moiety         ' C41 H64 Fe N9 O16, 14.0(H2 O)'
_chemical_formula_sum            'C41 H92 Fe N9 O30'
_chemical_formula_weight         1247.07
_chemical_name_common            'Asperchrome A'
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.39(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.903(6)
_cell_length_b                   13.757(5)
_cell_length_c                   10.966(4)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     3002.5(18)
_computing_cell_refinement       'local program'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics
'SHELXL93 and PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6423
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .17
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.62
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_obs          .0648
_refine_ls_shift/esd_max         0.075
_refine_ls_shift/esd_mean        0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0864P)^2^+6.0425P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1830
_refine_ls_wR_factor_obs         .1628
_reflns_number_observed          5471
_reflns_number_total             6423
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bs1004.cif
_cod_data_source_block           structure1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0864P)^2^+6.0425P] where P = (Fo^2^+2Fc^2^)/3' 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^2^)+(0.0864P)^2^+6.0425P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006192