Synthesis and Characterization of New Triazenide Salts
Andrej Virag; Anton Meden; Marijan Kočevar; Slovenko Polanc; Journal of Organic Chemistry 71 (2006) 4014–4017; doi:10.1021/jo060178p

data_4021688
_publ_contact_author_address
;Faculty of Chemistry and Chem. Tech.
 University of Ljubljana
 A\<sker\<ceva 5
 SI-1000
 Ljubljana
 Slovenia
;
_publ_contact_author_email       tone.meden@fkkt.uni-lj.si
_publ_contact_author_fax         '+386 1 2419 220'
_publ_contact_author_name        'Dr. Anton Meden'
_publ_contact_author_phone       '+386 1 2419 102'
_publ_section_title
;
 Synthesis and Characterization of New Triazenide Salts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4014
_journal_page_last               4017
_journal_paper_doi               10.1021/jo060178p
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C12 H6 Cl2 N5 O4, C6 H16 N'
_chemical_formula_sum            'C18 H22 Cl2 N6 O4'
_chemical_formula_weight         457.32
_chemical_name_systematic
;
N,N-Diethylethanaminium (1E)-1,3-bis(2-chloro-4-nitrophenyl)triazenide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             04-11-12
_audit_creation_method           Xtal3.6
_cell_angle_alpha                80.9493(6)
_cell_angle_beta                 78.1764(8)
_cell_angle_gamma                78.3594(8)
_cell_formula_units_Z            2
_cell_length_a                   7.17480(10)
_cell_length_b                   12.3220(2)
_cell_length_c                   12.7561(3)
_cell_measurement_reflns_used    5564
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.55
_cell_volume                     1073.17(3)
_computing_cell_refinement       'Denzo&Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect Software (Enraf-Nonius, 1998)'
_computing_data_reduction
'Xtal DIFDAT SORTRF ADDREF, (Hall et al., 1999)'
_computing_molecular_graphics    'Xtal3.6 ORTEP'
_computing_publication_material  'Xtal3.6 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.6 CRYLSQ'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi & omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21722
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    .34
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_preparation       acetone
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         .507
_refine_diff_density_min         -.481
_refine_ls_goodness_of_fit_ref   1.43
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'REGINA (Wang & Robertson, 1985)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .041
_reflns_Friedel_coverage         0
_reflns_number_gt                3678
_reflns_number_total             4875
_reflns_threshold_expression     'F    >  2.00 sig(F   )'
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_cod_database_code               4021688