Intramolecular Electron Transfer between Doubly Four σ-Bond-Linked Tetraalkylhydrazine Cationic and Neutral Units
Stephen F. Nelsen; Michael T. Ramm; J. Jens Wolff; Douglas R. Powell; Journal of the American Chemical Society 119 (1997) 6863–6872; doi:10.1021/ja963415m

data_4116992
_publ_contact_author
; 
    Prof. Stephen F. Nelsen 
    Department of Chemistry 
    University of Wisconsin 
    Madison, WI  53706-1396  USA 
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_publ_contact_author_email       nelsen@chem.wisc.edu
_publ_contact_author_fax         1(608)2620381
_publ_contact_author_phone       1(608)2623426
_publ_section_title
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 Intramolecular Electron Transfer between Doubly Four \s-Bond-Linked
 Tetraalkylhydrazine Cationic and Neutral Units
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6863
_journal_page_last               6872
_journal_paper_doi               10.1021/ja963415m
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C24 H42 N4'
_chemical_formula_weight         386.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.162(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2788(2)
_cell_length_b                   23.3285(2)
_cell_length_c                   12.1110(2)
_cell_measurement_reflns_used    6607
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     2246.58(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       'phi scan frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8664
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -0.11
_diffrn_standards_number         6607
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.6910
_exptl_absorpt_correction_T_min  0.8293
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.202
_refine_ls_goodness_of_fit_obs   1.245
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.201
_refine_ls_restrained_S_obs      1.243
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_obs          0.0640
_refine_ls_shift/esd_max         0.080
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+1.5584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1331
_refine_ls_wR_factor_obs         0.1280
_reflns_number_observed          3927
_reflns_number_total             4518
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963415m.cif
_cod_data_source_block           compound_aB1H
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+1.5584P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+1.5584P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4116992