Formation of a triply bridged µ-oxo diiron(iii) core stabilized by two deprotonated carboxamide groups upon photorelease of NO from a {Fe–NO}6 iron nitrosyl
Eroy-Reveles, Aura A.; Hoffman-Luca, C. Gianna; Mascharak, Pradip K.; Dalton Transactions  (2007) 5268–; doi:10.1039/b710076k

data_7006216
_publ_section_title
;
 Formation of a triply bridged &#x00B5;-oxo diiron(iii) core stabilized
 by two deprotonated carboxamide groups upon photorelease of NO from a
 {Fe--NO}6 iron nitrosyl
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              5268
_journal_paper_doi               10.1039/b710076k
_journal_year                    2007
_chemical_formula_moiety
;
C48 H44 Fe2 N10 O3, C4 H10 O, 2(Cl O4), 2(C2 H3 N), C2 H3 N
;
_chemical_formula_sum            'C58 H63 Cl2 Fe2 N13 O12'
_chemical_formula_weight         1316.81
_chemical_name_common            '[QPaPy2)FeOFe(QPaPy2)](ClO4)2.3CH3CN.Et2O'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.332(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6095(10)
_cell_length_b                   16.2853(8)
_cell_length_c                   19.6444(10)
_cell_measurement_reflns_used    8275
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.0
_cell_volume                     5882.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'Apex2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       \w/2\q-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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37288
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10(Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\\s^2^(Fo^2^)+(0.0737P)^2^+19.1497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                4775
_reflns_number_total             6751
_reflns_threshold_expression     I>2\\s(I)
_cod_data_source_file            b710076k.txt
_cod_data_source_block           mn1815
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7006216