1,1'-(Ethane-1,2-diyl)bis(1,4,7-triazonane)
Knight, James C.; Fallis, Ian A.; Acta Crystallographica Section E 66 (2010) o1513–; doi:10.1107/S1600536810019562

data_2226299
_publ_section_title
;
 1,1'-(Ethane-1,2-diyl)bis(1,4,7-triazonane)
;
_journal_coeditor_code           SJ5006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1513
_journal_paper_doi               10.1107/S1600536810019562
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H32 N6'
_chemical_formula_moiety         'C14 H32 N6'
_chemical_formula_sum            'C14 H32 N6'
_chemical_formula_weight         284.46
_chemical_name_common            DTNE
_chemical_name_systematic
;
1,1'-(Ethane-1,2-diyl)bis(1,4,7-triazonane)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.751(2)
_cell_angle_beta                 93.115(2)
_cell_angle_gamma                110.410(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2732(3)
_cell_length_b                   6.4988(3)
_cell_length_c                   10.7152(6)
_cell_measurement_reflns_used    6758
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     400.45(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4952
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             158
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+0.2591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                1599
_reflns_number_total             1806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5006.cif
_cod_data_source_block           I
_cod_original_cell_volume        400.45(3)
_cod_database_code               2226299
_cod_database_fobs_code          2226299