Nitronium tetrafluoroborate
Krossing, Ingo; Raabe, Ines; Birtalan, Esther; Acta Crystallographica Section E 63 (2007) i43–i44; doi:10.1107/S1600536807000207

data_2212397
_publ_section_title
;
 Nitronium tetrafluoroborate
;
_journal_coeditor_code           WM2080
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i43
_journal_page_last               i44
_journal_paper_doi               10.1107/S1600536807000207
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[N O2] [B F4]'
_chemical_formula_moiety         'B F4 N O2'
_chemical_formula_structural     '[N O2]+ [B F4]-'
_chemical_formula_sum            'B F4 N O2'
_chemical_formula_weight         132.82
_chemical_name_common            'Nitronium Tetrafluoroborate'
_chemical_name_systematic
;
Nitronium 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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5567(13)
_cell_length_b                   6.8243(14)
_cell_length_c                   9.1244(18)
_cell_measurement_reflns_used    2652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.5
_cell_volume                     395.44(15)
_computing_cell_refinement       '<i>CELL</i> (STOE, 2003)'
_computing_data_collection       '<i>XPOSE</i> (STOE, 2003)'
_computing_data_reduction        '<i>X-RED32</i> (STOE, 2003)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Crystal Impact, 2006)'
_computing_publication_material  <i>SHELXL97</i>
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       '\f 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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2652
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             64
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.0515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                662
_reflns_number_total             768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2080.cif
_cod_data_source_block           I
_cod_original_cell_volume        395.44(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212397
_cod_database_fobs_code          2212397