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_4311939
_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         'C32 H45 Fe2 N8 O2, 3(Cl O4)'
_chemical_formula_sum            'C32 H45 Cl3 Fe2 N8 O14'
_chemical_formula_weight         983.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.4760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4327(12)
_cell_length_b                   25.3791(14)
_cell_length_c                   15.8574(8)
_cell_measurement_reflns_used    7240
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      2.54
_cell_volume                     8080.5(8)
_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 1.000
_diffrn_measured_fraction_theta_max 0.964
_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  0.0952
_diffrn_reflns_av_sigmaI/netI    0.1518
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60262
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.9073
_exptl_absorpt_correction_T_min  0.8654
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         19487
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                8330
_reflns_number_total             19487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049371xsi20040802_113334_2.cif
_cod_data_source_block           fe2ooh_1
_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               4311939