On the Causes of Potential Inversion in 1,2,4,5-Tetrakis(amino)benzenes
Christopher J. Adams; Rosenildo C. da Costa; Ruth Edge; Dennis H. Evans; Matthew F. Hood; Journal of Organic Chemistry 75 (2010) 1168–1178; doi:10.1021/jo902411b

data_4025233
_publ_section_title
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 On the Causes of Potential Inversion in 1,2,4,5-Tetrakis(amino)benzenes
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1168
_journal_page_last               1178
_journal_paper_doi               10.1021/jo902411b
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C26 H42 I10 N4'
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 103.854(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5646(5)
_cell_length_b                   17.3356(6)
_cell_length_c                   18.3183(7)
_cell_measurement_reflns_used    4961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.29
_cell_volume                     4182.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
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_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    7.432
_exptl_absorpt_correction_T_max  0.745556
_exptl_absorpt_correction_T_min  0.486726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Twinabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.973
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
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_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                7983
_reflns_number_total             9636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo902411b_si_007.cif
_cod_data_source_block           '[4][I5][I3].[I2]'
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4025233