Spectroscopic characterization and molecular structure of 3,14-dimethyl-2,6,13,17-tetraazapentacyclo[16.4.0.1^2,17^.1^6,13^.0^7,12^]tetracosane
Moon, Dohyun; Hong, Yong Pyo; Choi, Jong-Ha; Acta Crystallographica Section C 72 (2016) –; doi:10.1107/S2053229616013280

data_2020572
_publ_section_title
;
 Spectroscopic characterization and molecular structure of
 3,14-dimethyl-2,6,13,17-tetraazapentacyclo[16.4.0.1^2,17^.1^6,13^.0^7,12^]tetracosane
;
_journal_coeditor_code           EG3206
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229616013280
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C22 H40 N4'
_chemical_formula_moiety         'C22 H40 N4'
_chemical_formula_sum            'C22 H40 N4'
_chemical_formula_weight         360.58
_chemical_name_systematic
3,14-Dimethyl-2,6,13,17-tetraazapentacyclo[16.4.0.1^2,17^.1^6,13^.0^7,12^]tetracosane
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.30(3)
_cell_angle_beta                 90.10(3)
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_cell_length_a                   5.2990(11)
_cell_length_b                   9.0720(18)
_cell_length_c                   10.604(2)
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_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      33.55
_cell_measurement_theta_min      0.36
_cell_volume                     502.18(18)
_computing_cell_refinement
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>PAL BL2D-SMDC Program</i> (Shin <i>et al.</i>,  2016)
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<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
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_computing_molecular_graphics
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<i>DIAMOND</i> (Putz & Brandenburg, 2014)
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<i>publCIF</i> (Westrip, 2010)
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_computing_structure_refinement
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<i>SHELXL2014</i> (Sheldrick, 2015b)
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_computing_structure_solution
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<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      101(2)
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_diffrn_measured_fraction_theta_max 0.934
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_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.020
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.994
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;
<i>HKL3000sm SCALEPACK</i>; Otwinowski & Minor, 1997)
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.050
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_refine_diff_density_min         -0.347
_refine_ls_extinction_coef       0.17(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
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_refine_ls_R_factor_gt           0.0623
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1256P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.999
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