<i>N</i>-[Amino(imino)methyl]uronium tetrafluoroborate
Fridrichová, Michaela; Fábry, Jan; Fejfarová, Karla; Krupková, Radmila; Vaněk, Přemysl; Acta Crystallographica Section E 68 (2012) o1114–o1115; doi:10.1107/S1600536812010665

data_2234321
_publ_section_title
;
 <i>N</i>-[Amino(imino)methyl]uronium tetrafluoroborate
;
_journal_coeditor_code           LH5427
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1114
_journal_page_last               o1115
_journal_paper_doi               10.1107/S1600536812010665
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C2 H7 N4 O +, B F4 -'
_chemical_formula_moiety         'C2 H7 N4 O +, B F4 -'
_chemical_formula_sum            'C2 H7 B F4 N4 O'
_chemical_formula_weight         189.9
_chemical_name_systematic
;
<i>N</i>-[Amino(imino)methyl]uronium tetrafluoroborate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 105.689(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8409(3)
_cell_length_b                   9.6373(4)
_cell_length_c                   9.5199(4)
_cell_measurement_reflns_used    5746
_cell_measurement_temperature    120
_cell_measurement_theta_max      67
_cell_measurement_theta_min      4.58
_cell_volume                     692.57(5)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_molecular_graphics
'<i>DIAMOND</i> (Brandenburg & Putz, 2005) and <i>PLATON</i> (Spek, 2009)'
_computing_publication_material
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2007)'
_computing_structure_refinement
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2007)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1997)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with an Atlas (Gemini ultra Cu) detector'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0075
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7265
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program <i>CrysAlisPro</i>
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.09
_diffrn_reflns_theta_max         67.09
_diffrn_reflns_theta_min         5.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.856
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.8207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.167
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       16E2(3)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_all   1.74
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_constraints    7
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.0064
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0805
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                1189
_reflns_number_total             1230
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lh5427.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C2 H7 B1 F4 N4 O1'
_cod_database_code               2234321
_cod_database_fobs_code          2234321