Amidine Dications: Isolation and [Fe]-Hydrogenase-Related Hydrogenation
Michael J. Corr; Kirsty F. Gibson; Alan R. Kennedy; John A. Murphy; Journal of the American Chemical Society 131 (2009) 9174–9175; doi:10.1021/ja9035847

data_4104655
_publ_section_title
;
 Amidine Dications: Isolation and [Fe]-Hydrogenase-Related Hydrogenation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9174
_journal_page_last               9175
_journal_paper_doi               10.1021/ja9035847
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C12 H16 F6 N2 O6 S2'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 112.117(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2712(3)
_cell_length_b                   22.5001(7)
_cell_length_c                   10.3639(5)
_cell_measurement_reflns_used    6542
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.65
_cell_volume                     1786.83(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Oxford Xcalibur S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       27
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       'sliver cut from large block'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0563
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           jam0508
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_cod_database_code               4104655