Bis(2-hydroxyethyl)(2-nitrobenzyl)ammonium Bromide
Blake, Alexander J.; Champness, Neil R.; Li, Wan-Sheung; Mountford, Philip; Schröder, Martin; Wilson, Paul J.; Acta Crystallographica Section C 54 (1998) IUC9800020–; doi:10.1107/S0108270198098783

data_2007272
_publ_section_title
;
 Bis(2-hydroxyethyl)(2-nitrobenzyl)ammonium Bromide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800020
_journal_paper_doi               10.1107/S0108270198098783
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C11 H17 N2 O4 +, Br -'
_chemical_formula_sum            'C11 H17 Br N2 O4'
_chemical_formula_weight         321.18
_chemical_name_common            'N-(2-nitrobenzyl)diethanolamine hydrobromide'
_chemical_name_systematic        'N-(2-nitrobenzyl)diethanolammonium bromide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.644(13)
_cell_length_b                   23.030(4)
_cell_length_c                   8.856(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      12.5
_cell_volume                     1336(3)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Stoe Stadi-4 four-circle with Oxford Cryosystems open-flow
cryostat (Cosier & Glazer, 1986)
;
_diffrn_measurement_method       \w/\q
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2520
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        'random variation +-6.9'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.086
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   \y-scans
_exptl_absorpt_process_details   'North, Phillips & Mathews, 1968'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.41
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2357
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+5.9611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                1786
_reflns_number_total             2357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qb0039.cif
_cod_data_source_block           s3trol
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007272
_cod_database_fobs_code          2007272