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_4311941
_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         'C33 H47 Fe2 N10 O2, 3(Cl O4), H2 O'
_chemical_formula_sum            'C33 H49 Cl3 Fe2 N10 O15'
_chemical_formula_weight         1043.87
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9520(11)
_cell_length_b                   16.2382(15)
_cell_length_c                   20.5194(19)
_cell_measurement_reflns_used    3729
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.19
_cell_measurement_theta_min      2.24
_cell_volume                     4315.6(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.973
_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  0.1504
_diffrn_reflns_av_sigmaI/netI    0.2168
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31882
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         10394
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.2101
_refine_ls_R_factor_gt           0.0878
_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^)+(0.0982P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                4090
_reflns_number_total             10394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049371xsi20040802_113334_4.cif
_cod_data_source_block           fe2ou_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
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_cod_database_code               4311941