The low-temperature phase of morpholinium tetrafluoroborate
Owczarek, Magdalena; Szklarz, Przemyslaw; Jakubas, Ryszard; Lis, Tadeusz; Acta Crystallographica Section E 64 (2008) o667–; doi:10.1107/S1600536808004339

data_2217919
_publ_section_title
;
 The low-temperature phase of morpholinium tetrafluoroborate
;
_journal_coeditor_code           GK2132
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o667
_journal_paper_doi               10.1107/S1600536808004339
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C4 H10 N O +, B F4 -'
_chemical_formula_moiety         'C4 H10 N O +, B F4 -'
_chemical_formula_sum            'C4 H10 B F4 N O'
_chemical_formula_weight         174.94
_chemical_name_systematic
;
morpholinium tetrafluoroborate
;
_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            12
_cell_length_a                   8.106(4)
_cell_length_b                   9.417(4)
_cell_length_c                   28.572(11)
_cell_measurement_reflns_used    14871
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      5
_cell_volume                     2181.0(16)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Kuma KM-4 CCD \k-geometry'
_diffrn_measurement_method       \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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            20616
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         34.34
_diffrn_reflns_theta_min         4.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0367
_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          0.0892
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3913
_reflns_number_total             4642
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2132.cif
_cod_data_source_block           I
_cod_database_code               2217919
_cod_database_fobs_code          2217919