Hydrogen-bond interactions in morpholinium bromide
Padayachy, Kamentheren; Mgcima, Zolani; Fernandes, Manuel A.; Marques, Helder M.; de Sousa, Alvaro S.; Acta Crystallographica Section E 67 (2011) o2594–; doi:10.1107/S1600536811035598

data_2231991
_publ_section_title
;
 Hydrogen-bond interactions in morpholinium bromide
;
_journal_coeditor_code           LR2027
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2594
_journal_paper_doi               10.1107/S1600536811035598
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C4 H10 N O +, Br -'
_chemical_formula_moiety         'C4 H10 N O +, Br -'
_chemical_formula_sum            'C4 H10 Br N O'
_chemical_formula_weight         168.04
_chemical_name_common            'Morpholine Hydrobromide'
_chemical_name_systematic
;
morpholinium 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.312(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1247(2)
_cell_length_b                   10.3063(3)
_cell_length_c                   10.1141(3)
_cell_measurement_reflns_used    5677
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.85
_cell_volume                     628.12(3)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON, (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1997)'
_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 area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.2101
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11662
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    6.435
_exptl_absorpt_correction_T_max  0.5951
_exptl_absorpt_correction_T_min  0.1828
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(face indexed absorption corrections carried out with XPREP; Sheldrick,
2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                1314
_reflns_number_total             1516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231991
_cod_database_fobs_code          2231991