<i>N</i>-[(2-Phenyl-2<i>H</i>-1,2,3-triazol-4-yl)methylene]-2-(2-(2-phenyl-2<i>H</i>-1,2,3-triazol-4-yl)-3-{2-[(2-phenyl-2<i>H</i>-1,2,3-triazol-4-yl)methyleneamino]ethyl}imidazolidin-1-yl)ethanamine
Feng, Yue; Liu, Gang; Yue, Fan; Wang, Ji-De; Acta Crystallographica Section C 64 (2008) o426–o427; doi:10.1107/S0108270108019033

data_2016724
_publ_section_title
<i>N</i>-[(2-Phenyl-2<i>H</i>-1,2,3-triazol-4-yl)methylene]-2-(2-(2-phenyl-2<i>H</i>-1,2,3-triazol-4-yl)-3-{2-[(2-phenyl-2<i>H</i>-1,2,3-triazol-4-yl)methyleneamino]ethyl}imidazolidin-1-yl)ethanamine
_journal_coeditor_code           SF3079
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o426
_journal_page_last               o427
_journal_paper_doi               10.1107/S0108270108019033
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C33 H33 N13'
_chemical_formula_moiety         'C33 H33 N13'
_chemical_formula_sum            'C33 H33 N13'
_chemical_formula_weight         611.72
_chemical_melting_point_gt       381.0
_chemical_melting_point_lt       381.4
_chemical_name_systematic
;
<i>N</i>-[(2-Phenyl-2H-1,2,3-triazol-4-yl)methylene]-2-(2-(2-phenyl-2H-1,2,3-
triazol-4-yl)-3-{2-[(2-phenyl-2H-1,2,3-triazol-4-
yl)methyleneamino]ethyl}imidazolidin-1-yl)ethanamine
;
_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                87.487(5)
_cell_angle_beta                 82.227(5)
_cell_angle_gamma                80.247(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7473(16)
_cell_length_b                   12.350(3)
_cell_length_c                   17.211(4)
_cell_measurement_reflns_used    7072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.01
_cell_volume                     1607.7(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       \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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15461
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.195
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0954P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                3365
_reflns_number_total             7203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3079.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2016724
_cod_database_fobs_code          2016724