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_4321907
_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         'C25 H24 Fe N6, 2(Cl O4), C H4 O'
_chemical_formula_sum            'C26 H28 Cl2 Fe N6 O9'
_chemical_formula_weight         695.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.928(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.191(1)
_cell_length_b                   18.500(1)
_cell_length_c                   13.015(1)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    130
_cell_measurement_theta_max      18.71
_cell_measurement_theta_min      16.35
_cell_volume                     2919.6(4)
_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-92(Beurskens et al., 1993)
;
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7130
_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         26.50
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .76
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         .74
_refine_diff_density_min         -.65
_refine_ls_goodness_of_fit_ref   1.925
_refine_ls_hydrogen_treatment    'H-atom refinement with isotropic d.p. '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.049
_reflns_number_gt                4543
_reflns_number_total             6021
_reflns_threshold_expression     .gt.2.5sig(I)
_cod_data_source_file            ic980983p_2.cif
_cod_data_source_block           c25h24cl
_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 '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4321907