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_4321908
_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        'K.C. / Prof. L. Que'
_chemical_formula_sum            'C49.5 H54 Cl4 Fe2 N10 O19.5'
_chemical_formula_weight         1354.53
_chemical_name_common            97125
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.3348(1)
_cell_length_b                   16.6471(1)
_cell_length_c                   32.1048(4)
_cell_measurement_temperature    173(2)
_cell_volume                     11402.42(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            52650
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   'SADABS (SHeldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5576
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.146
_refine_ls_goodness_of_fit_obs   1.214
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         10035
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.153
_refine_ls_restrained_S_obs      1.212
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_obs          0.0696
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+23.6578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1261
_refine_ls_wR_factor_obs         0.1148
_reflns_number_observed          7685
_reflns_number_total             10037
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980983p_3.cif
_cod_data_source_block           97125
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+23.6578P] 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^)+(0.0261P)^2^+23.6578P] 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        11402.4(2)
_cod_original_formula_sum        'C49.50 H54 Cl4 Fe2 N10 O19.50'
_cod_database_code               4321908