Tetrakis(imino)pyracene Complexes Exhibiting Multielectron Redox Processes
Kalyan V. Vasudevan; Michael Findlater; Ignacio Vargas-Baca; Alan H. Cowley; Journal of the American Chemical Society 134 (2012) 176–178; doi:10.1021/ja2102828

data_4117256
_publ_contact_author_address
;
   Department of Chemistry and Biochemistry
   University of Texas-Austin
   1 University Station, A5300
   Austin, TX 78701
   USA
;
_publ_contact_author_email       cowley@mail.utexas.edu
_publ_contact_author_fax         512-471-6822
_publ_contact_author_name
;
Alan H. Cowley
;
_publ_contact_author_phone       512-471-7710
_publ_section_title
;
 Tetrakis(imino)pyracene Complexes Exhibiting Multielectron Redox
 Processes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              176
_journal_page_last               178
_journal_paper_doi               10.1021/ja2102828
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C36 H40 B I N2 (C H2 Cl2)'
_chemical_formula_sum            'C37 H42 B Cl2 I N2'
_chemical_formula_weight         680.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.55(3)
_cell_angle_beta                 94.22(3)
_cell_angle_gamma                90.92(3)
_cell_formula_units_Z            4
_cell_length_a                   11.672(2)
_cell_length_b                   13.994(3)
_cell_length_c                   21.103(4)
_cell_measurement_temperature    153(2)
_cell_volume                     3398.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.1518
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_max         27.51
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_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.891
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_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         15425
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_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1406
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_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^)+(0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2102828_si_001.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3398.2(12)
_cod_database_code               4117256