[(5-Bromo-1<i>H</i>-indol-3-yl)methyl]dimethylazanium nitrate
Wang, Qing; Fu, Zhong-Ye; Li, Xia; Yu, Liang-Min; Acta Crystallographica Section E 67 (2011) o1671–; doi:10.1107/S1600536811020034

data_2230607
_publ_section_title
;
 [(5-Bromo-1<i>H</i>-indol-3-yl)methyl]dimethylazanium nitrate
;
_journal_coeditor_code           DN2690
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1671
_journal_paper_doi               10.1107/S1600536811020034
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H14 Br N2 +, N O3 -'
_chemical_formula_moiety         'C11 H14 Br N2 +, N O3 -'
_chemical_formula_sum            'C11 H14 Br N3 O3'
_chemical_formula_weight         316.16
_chemical_name_systematic
;
[(5-Bromo-1<i>H</i>-indol-3-yl)methyl]dimethylazanium nitrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1449(2)
_cell_length_b                   10.8270(3)
_cell_length_c                   13.1344(3)
_cell_measurement_reflns_used    2128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.3091
_cell_measurement_theta_min      3.3621
_cell_volume                     1300.46(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1999) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Agilent Gemini S Ultra CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2543
_diffrn_reflns_theta_full        62.40
_diffrn_reflns_theta_max         62.40
_diffrn_reflns_theta_min         5.29
_diffrn_standards_number         2559
_exptl_absorpt_coefficient_mu    4.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.765
_refine_ls_abs_structure_details 'Flack (1983), 546 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0131(7)
_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   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                1713
_reflns_number_total             1760
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2690.cif
_cod_data_source_block           I
_cod_database_code               2230607
_cod_database_fobs_code          2230607