A new bis(μ-alkoxo) diiron(III) complex and its implications regarding the number of Fe(III)–phenolate bonds and the redox potential in uteroferrin
Neves, Ademir; Rossi, Liane M.; Vencato, Ivo; Haase, Wolfgang; Werner, Rüdiger; Journal of the Chemical Society, Dalton Transactions  (2000) 707–; doi:10.1039/a908062g

data_7009012
_publ_section_title
;
 A new bis(\m-alkoxo) diiron(III) complex and its implications
 regarding the number of Fe(III)--phenolate bonds and the redox
 potential in uteroferrin
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              707
_journal_paper_doi               10.1039/a908062g
_journal_year                    2000
_chemical_formula_sum            'C17 H21 Fe N2 O4'
_chemical_formula_weight         373.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL and manual editing'
_cell_angle_alpha                89.02(3)
_cell_angle_beta                 80.92(3)
_cell_angle_gamma                66.11(3)
_cell_formula_units_Z            2
_cell_length_a                   9.653(2)
_cell_length_b                   9.754(2)
_cell_length_c                   9.848(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.39
_cell_measurement_theta_min      8.32
_cell_volume                     836.1(4)
_computing_cell_refinement
;
SET4 in CAD-4 EXPRESS (Enraf-Nonius, 1994)
;
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'HELENA   (Spek, 1996)'
_computing_molecular_graphics    'ZORTEP  (Zsolnai, 1996)'
_computing_publication_material
; 
SHELXL-97. All calculations were performed on a DEC 3000 AXP and 
PC/486 computer
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w--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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3131
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.96514
_exptl_absorpt_correction_T_min  0.85689
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'PLATON (Spek, 1990)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0013(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0061P)^2^+1.6946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2016
_reflns_number_total             2939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908062g.txt
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0061P)^2^+1.6946P] 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^)+(0.0061P)^2^+1.6946P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        836.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009012