Synthesis, Characterization, and Reactivity of the Stable Iron Carbonyl Complex [Fe(CO)(N4Py)](ClO4)2: Photoactivated Carbon Monoxide Release, Growth Inhibitory Activity, and Peptide Ligation
Casey S. Jackson; Sara Schmitt; Q. Ping Dou; Jeremy J. Kodanko; Inorganic Chemistry 50 (2011) 5336–5338; doi:10.1021/ic200676s

data_4325441
_publ_section_title
;
 Synthesis, Characterization, and Reactivity of the Stable Iron Carbonyl
 Complex [Fe(CO)(N4Py)](ClO4)2: Photoactivated Carbon Monoxide Release,
 Growth Inhibitory Activity, and Peptide Ligation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5336
_journal_page_last               5338
_journal_paper_doi               10.1021/ic200676s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C25 H25 Cl2 Fe O10 n5'
_chemical_formula_weight         682.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   17.450(3)
_cell_length_b                   12.6602(17)
_cell_length_c                   12.6617(18)
_cell_measurement_reflns_used    6969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.3
_cell_volume                     2797.2(7)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50225
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.9612
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       plates
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' '
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6795
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0630P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                5157
_reflns_number_total             6795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200676s_si_001.cif
_cod_data_source_block           fere
_cod_original_formula_sum        'C25 H25 Cl2 Fe n5 O10'
_cod_database_code               4325441