Fe4 Cluster and a Buckled Macrocycle Complex from the Reduction of [(dmgBF2)2Fe(L)2] (L = MeCN,tBuiNC)
Michael J. Rose; Jay R. Winkler; Harry B. Gray; Inorganic Chemistry 51 (2012) 1980–1982; doi:10.1021/ic202253v

data_4328343
_publ_contact_author_address
;
Division of Chemistry and Chemical Engineering,
California Institute of Technology,
1200 E California Blvd,
Pasdena, CA 91125
USA
;
_publ_contact_author_email       mrose@caltech.edu
_publ_contact_author_fax         '+1 626 459 2935'
_publ_contact_author_name        'Michael Rose'
_publ_contact_author_phone       '+1 626 395 2846'
_publ_section_title
;
 Fe4 Cluster and a Buckled Macrocycle Complex from the Reduction of
 [(dmgBF2)2Fe(L)2] (L = MeCN,tBuiNC)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1980
_journal_page_last               1982
_journal_paper_doi               10.1021/ic202253v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C12 H20 B2 F4 Fe N6 O4'
_chemical_formula_sum            'C12 H20 B2 F4 Fe N6 O4'
_chemical_formula_weight         465.81
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   15.448(3)
_cell_length_b                   8.5409(17)
_cell_length_c                   13.949(3)
_cell_measurement_reflns_used    6075
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.919
_cell_measurement_theta_min      6.73
_cell_volume                     1840.4(6)
_computing_cell_refinement       'Bruker SAINT v7.60A'
_computing_data_collection       'Bruker APEX2 v2010.3.0'
_computing_data_reduction        'Bruker SAINT v7.60A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Si-(111) channel cut crystal'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21956
_diffrn_reflns_theta_full        31.14
_diffrn_reflns_theta_max         31.13
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Bruker-AXS, Madison, WI'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       'Rectangular block'
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.440
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.440
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                1939
_reflns_number_total             2286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202253v_si_002_4.cif
_cod_data_source_block           cal001-o1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4328343