Synthesis, Structure, and Physical Properties for a Series of Monomeric Iron(III) Hydroxo Complexes with Varying Hydrogen-Bond Networks
Jhumpa Mukherjee; Robie L. Lucas; Matthew K. Zart; Douglas R. Powell; Victor W. Day; A. S. Borovik; Inorganic Chemistry 47 (2008) 5780–5786; doi:10.1021/ic800048e

data_4305234
_publ_contact_author
; 
   Prof. Andrew S. Borovik 
   Department of Chemistry -- University of California, Irvine
   1102 Natural Sciences II 
   Irvine, CA 92697-2025  USA 
;
_publ_contact_author_email       aborovik@uci.edu
_publ_contact_author_fax         1(949)8248571
_publ_contact_author_phone       1(949)8241510
_publ_section_title
;
Synthesis, Structure, and Physical Properties for a Series of Monomeric
Iron(III) Hydroxo Complexes with Varying Hydrogen-Bond Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5780
_journal_page_last               5786
_journal_paper_doi               10.1021/ic800048e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '(K) 1+, (C15 H28 Fe N4 O4) 1-, (C3 H7 N O)'
_chemical_formula_sum            'C18 H35 Fe K N5 O5'
_chemical_formula_weight         496.46
_chemical_name_common            K[FeIII0iPr(OH)]DMF
_chemical_name_systematic
; 
Potassium {Tris[(N-isopropylcarbamoylmethyl)-aminato(hydroxo)ferrate(III)} 
;
_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-97
_cell_angle_alpha                83.514(5)
_cell_angle_beta                 86.045(5)
_cell_angle_gamma                83.144(5)
_cell_formula_units_Z            2
_cell_length_a                   9.337(3)
_cell_length_b                   10.853(4)
_cell_length_c                   12.494(4)
_cell_measurement_reflns_used    4029
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.38
_cell_volume                     1247.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10164
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.9094
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0960P)^2^+1.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                4077
_reflns_number_total             4888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic800048e-file006_1.cif
_cod_data_source_block           04164
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305234