Reactivity of a (μ-Oxo)(μ-hydroxo)diiron(III) Diamond Core with Water, Urea, Substituted Ureas, and Acetamide
Sonia Taktak; Sergey V. Kryatov; Elena V. Rybak-Akimova; Inorganic Chemistry 43 (2004) 7196–7209; doi:10.1021/ic049371x

data_4311940
_publ_contact_author_address
'Department of Chemistry, Tufts University, Medford, Massachusetts 02155 '
_publ_contact_author_email       'elena.rybak-akimova@tufts.edu '
_publ_contact_author_fax         617-627-3443
_publ_contact_author_name        'Elena V. Rybak-Akimova'
_publ_contact_author_phone       617-627-3413
_publ_section_title
;
 Reactivity of a (\m-Oxo)(\m-hydroxo)diiron(III) Diamond Core with Water,
 Urea, Substituted Ureas, and Acetamide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7196
_journal_page_last               7209
_journal_paper_doi               10.1021/ic049371x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C19 H31 Fe N6 O2, 2(Cl O4)'
_chemical_formula_sum            'C19 H31 Cl2 Fe N6 O10'
_chemical_formula_weight         630.25
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.049(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.145(4)
_cell_length_b                   24.028(10)
_cell_length_c                   10.798(4)
_cell_measurement_reflns_used    5790
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.55
_cell_volume                     2606.2(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17625
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.8487
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+0.6301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                5038
_reflns_number_total             6087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049371xsi20040802_113334_3.cif
_cod_data_source_block           fe1oetu_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4311940