Molecular structure of tris[(6-bromopyridin-2-yl)methyl]amine
Yan, Ran; Dai, Zhaohua; Shlian, Daniel G.; Mitchell, Trinit'y D.; Loo, Aaron; Mulosmani, Kaltrina; Upmacis, Rita K.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024008685

data_2023248
_publ_section_title
;
 Molecular structure of tris[(6-bromopyridin-2-yl)methyl]amine
;
_journal_coeditor_code           EV2008
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024008685
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C18 H15 Br3 N4'
_chemical_formula_moiety         'C18 H15 Br3 N4'
_chemical_formula_sum            'C18 H15 Br3 N4'
_chemical_formula_weight         527.07
_chemical_name_systematic
;
Tris[(6-bromopyridin-2-yl)methyl]amine
;
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                79.168(2)
_cell_angle_beta                 88.671(2)
_cell_angle_gamma                78.962(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2445(8)
_cell_length_b                   13.2335(16)
_cell_length_c                   13.4984(16)
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      3.07
_cell_volume                     1075.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX4 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick 2015a)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_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            11638
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.536
_exptl_absorpt_coefficient_mu    5.635
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.672
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2434
_reflns_number_total             3813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ev2008.cif
_cod_data_source_block           I
_cod_database_code               2023248
_shelx_estimated_absorpt_t_min   0.485
_shelx_estimated_absorpt_t_max   0.806
_shelx_hkl_checksum              3045
_shelx_res_checksum              59807
_shelx_fab_checksum              17474