Tris[2-(2<i>H</i>-indazol-2-yl)ethyl]amine
Ovalle, Saúl; Elizondo Martínez, Perla; Pérez Rodríguez, Nancy; Bernès, Sylvain; Flores-Alamo, Marcos; Acta Crystallographica Section E 68 (2012) o1879–o1880; doi:10.1107/S1600536812022027

data_2235158
_publ_section_title
;
 Tris[2-(2<i>H</i>-indazol-2-yl)ethyl]amine
;
_journal_coeditor_code           LR2063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1879
_journal_page_last               o1880
_journal_paper_doi               10.1107/S1600536812022027
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C27 H27 N7'
_chemical_formula_moiety         'C27 H27 N7'
_chemical_formula_sum            'C27 H27 N7'
_chemical_formula_weight         449.56
_chemical_melting_point          445
_chemical_name_systematic
;
Tris[2-(2<i>H</i>-indazol-2-yl)ethyl]amine
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.7314(15)
_cell_length_b                   13.7314(15)
_cell_length_c                   22.235(3)
_cell_measurement_reflns_used    1214
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.5392
_cell_measurement_theta_min      3.5398
_cell_volume                     3630.8(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2900
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2009); based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.119
_refine_diff_density_min         -0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                852
_reflns_number_total             1404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2063.cif
_cod_data_source_block           I
_cod_original_cell_volume        3630.8(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2235158
_cod_database_fobs_code          2235158