Electronic Perturbations of Iron Dipyrrinato Complexes via Ligand β-Halogenation and meso-Fluoroarylation
Austin B. Scharf; Theodore A. Betley; Inorganic Chemistry 50 (2011) 6837–6845; doi:10.1021/ic2009539

data_4325713
_publ_contact_author_address
;
Department of Chemistry and Chemical Biology 
Harvard University
12 Oxford St
Cambridge, MA 02138 (USA)
;
_publ_contact_author_email       contact-betley@chemistry.harvard.edu
_publ_contact_author_name        'Prof. Theodore Betley'
_publ_section_title
;
 Electronic Perturbations of Iron Dipyrrinato Complexes via Ligand
 \b-Halogenation and meso-Fluoroarylation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6837
_journal_page_last               6845
_journal_paper_doi               10.1021/ic2009539
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C36 H36 Br2 N2'
_chemical_formula_weight         656.49
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 100.233(5)
_cell_angle_gamma                90.00
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_cell_length_b                   14.897(5)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.001
_cell_measurement_theta_min      2.712
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_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 goniometer with 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
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.75
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_exptl_absorpt_correction_T_min  0.9241
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_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
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_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     189
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0774
_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^)+(0.1405P)^2^+23.5562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           zsl
_cod_original_cell_volume        3064.1(18)
_cod_database_code               4325713