Iron Chemistry of a Pentadentate Ligand That Generates a Metastable FeIII-OOH Intermediate
Gerard Roelfes; Marcel Lubben; Kui Chen; Raymond Y. N. Ho; Auke Meetsma; Susan Genseberger; Roel M. Hermant; Ronald Hage; Sanjay K. Mandal; Victor G. Young,; Yan Zang; Huub Kooijman; Anthony L. Spek; Lawrence Que,; Ben L. Feringa; Inorganic Chemistry 38 (1999) 1929–1936; doi:10.1021/ic980983p

data_4321906
_publ_contact_author_address
;
     Crystal Structure Center,
     Chemical Physics,
     Materials Science Center,
     Groningen University,
     Nijenborgh 4,
     NL-9747 AG Groningen,
     The Netherlands.
;
_publ_contact_author_email       A.Meetsma@fwn.rug.nl
_publ_contact_author_fax         '+31 50 3634441'
_publ_contact_author_name
;
   Drs. A. Meetsma
;
_publ_contact_author_phone       '+31 50 3634368'
_publ_section_title
;
 Iron Chemistry of a Pentadentate Ligand That Generates a Metastable
 FeIII-OOH Intermediate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1929
_journal_page_last               1936
_journal_paper_doi               10.1021/ic980983p
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'by syntheses'
_chemical_formula_moiety         'C46 H42 Fe2 N10 O, 4(Cl O4), 3(C2 H3 N)'
_chemical_formula_sum            'C52 H51 Cl4 Fe2 N13 O17'
_chemical_formula_weight         1383.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.74(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.730(1)
_cell_length_b                   18.640(2)
_cell_length_c                   13.331(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    130
_cell_measurement_theta_max      21.84
_cell_measurement_theta_min      16.64
_cell_volume                     2908.6(6)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD4-UNIX Software Version 5.1, 1994'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics
;
 PLUTO (Meetsma, 1992) 
 ORTEP (Johnson, 1965)
 PLATON (Spek, 1994, 1996)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'Xtal3.2 (Hall, 1992)'
_computing_structure_solution
;
 DIRDIF-94 (Beurskens et al., 1994)
;
_diffrn_ambient_temperature      130
_diffrn_measurement_device_type
;
     Enraf Nonius CAD-4F diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_detector
;
     scintillation NaI crystal with photomultiplier
;
_diffrn_radiation_monochromator  'perpendicular mounted graphite'
_diffrn_radiation_source         'fine focus sealed Philips Mo tube '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3788
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization  effects, scale
 variation, but not for absorption and reduced to F~o~^2^
;
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        4.2
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .76
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'polyfacial parallelepiped'
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.73
_refine_ls_goodness_of_fit_ref   2.788
_refine_ls_hydrogen_treatment    'H-atom refinement with isotropic d.p.'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          0.
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w= 1/[s^2]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.61
_reflns_number_gt                2354
_reflns_number_total             3432
_reflns_threshold_expression     .gt.2.5sig(I)
_cod_data_source_file            ic980983p_1.cif
_cod_data_source_block           c46h42fe
_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]' 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]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               4321906