Bis(2-hydroxyethyl)ammonium 2-bromophenolate
Padayachy, Kamentheren; Fernandes, Manuel A.; Marques, Helder M.; Lemmerer, Andreas; de Sousa, Alvaro S.; Acta Crystallographica Section E 68 (2012) o2610–; doi:10.1107/S1600536812033752

data_2236070
_publ_section_title
;
 Bis(2-hydroxyethyl)ammonium 2-bromophenolate
;
_journal_coeditor_code           BH2446
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2610
_journal_paper_doi               10.1107/S1600536812033752
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H12 N O2 +, C6 H4 Br O -'
_chemical_formula_moiety         'C4 H12 N O2 +, C6 H4 Br O -'
_chemical_formula_sum            'C10 H16 Br N O3'
_chemical_formula_weight         278.15
_chemical_name_common            'bis(2-hydroxyethyl)ammonium 2-bromophenolate'
_chemical_name_systematic        'bis(2-hydroxyethyl)ammonium 2-bromophenolate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.2500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.05920(10)
_cell_length_b                   7.66530(10)
_cell_length_c                   9.7659(2)
_cell_measurement_reflns_used    8333
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.18
_cell_volume                     576.164(16)
_computing_cell_refinement       'SAINT-NT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-NT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11689
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    3.555
_exptl_absorpt_correction_T_max  0.5366
_exptl_absorpt_correction_T_min  0.2802
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XPREP; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.276
_refine_ls_abs_structure_details 'Flack (1983), 1290 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.012(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0183
_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^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                2638
_reflns_number_total             2784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2446.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236070
_cod_database_fobs_code          2236070