<i>N</i>-(2-Bromobenzyl)-<i>N</i>'-(2-pyridyl)benzene-1,2-diamine
Manjare, Sudesh T.; Singh, Harkesh B.; Butcher, Ray J.; Acta Crystallographica Section E 65 (2009) o2640–; doi:10.1107/S1600536809039130

data_2223625
_publ_section_title
;
 <i>N</i>-(2-Bromobenzyl)-<i>N</i>'-(2-pyridyl)benzene-1,2-diamine
;
_journal_coeditor_code           BT5071
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2640
_journal_paper_doi               10.1107/S1600536809039130
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H16 Br N3'
_chemical_formula_moiety         'C18 H16 Br N3'
_chemical_formula_sum            'C18 H16 Br N3'
_chemical_formula_weight         354.25
_chemical_name_systematic
;
<i>N</i>-(2-Bromobenzyl)-<i>N</i>'-(2-pyridyl)benzene-1,2-diamine
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.741(6)
_cell_angle_beta                 90.727(6)
_cell_angle_gamma                103.581(6)
_cell_formula_units_Z            2
_cell_length_a                   7.9429(5)
_cell_length_b                   9.5314(8)
_cell_length_c                   11.0606(8)
_cell_measurement_reflns_used    3047
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.7934
_cell_measurement_theta_min      4.6836
_cell_volume                     803.48(11)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (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      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       \w
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8461
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.68
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.052P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                2038
_reflns_number_total             3249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5071.cif
_cod_data_source_block           I
_cod_original_cell_volume        803.48(10)
_cod_database_code               2223625
_cod_database_fobs_code          2223625