#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:05:20 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/90/7039068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7039068
loop_
_publ_author_name
'Haiges, Ralf'
'Baxter, Amanda F.'
'Goetz, Nadine R.'
'Axhausen, Joachim A.'
'Soltner, Theresa'
'Kornath, Andreas'
'Christe, Karl O.'
_publ_section_title
;
 Protonation of nitriles: isolation and characterization of alkyl- and
 arylnitrilium ions.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8494
_journal_page_last               8499
_journal_paper_doi               10.1039/c6dt01301e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'As F6, C3 H6 N'
_chemical_formula_sum            'C3 H6 As F6 N'
_chemical_formula_weight         245.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2016-03-21 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.7610(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6760(10)
_cell_length_b                   7.8918(9)
_cell_length_c                   11.7685(14)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.5709
_cell_measurement_theta_min      2.5654
_cell_volume                     762.97(15)
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXTL XLMP 2014/1 (Bruker AXS)'
_computing_structure_solution    'SHELXTL XT 2014/1 (Bruker AXS)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17027
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.56
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    4.502
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2012/1'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.243
_refine_diff_density_max         2.218
_refine_diff_density_min         -0.721
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2325
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0596P)²+0.8354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                1985
_reflns_number_total             2325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01301e2.cif
_cod_data_source_block           C3H6AsF6N
_cod_depositor_comments
'Adding full bibliography for 7039066--7039073.cif.'
_cod_database_code               7039068
_solvent_exptl_crystal_recrystallization_method HF
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
As As1 0.19050(3) 0.77854(4) 0.40384(2) 0.01716(11) Uani d . . 1
C C1 0.3316(5) 0.1970(5) 0.7213(3) 0.0311(7) Uani d . . 1
H H1A 0.3203 0.2459 0.7948 0.047 Uiso calc U R 1
H H1B 0.4358 0.1372 0.7405 0.047 Uiso calc U R 1
H H1C 0.2423 0.1173 0.6863 0.047 Uiso calc U R 1
C C2 0.3259(4) 0.3378(4) 0.6318(3) 0.0248(6) Uani d . . 1
H H2A 0.2224 0.4009 0.6155 0.03 Uiso calc U R 1
H H2B 0.4163 0.418 0.6675 0.03 Uiso calc U R 1
C C3 0.3385(4) 0.2740(4) 0.5190(3) 0.0208(6) Uani d . . 1
F F1 0.0663(3) 0.9532(3) 0.3676(2) 0.0388(5) Uani d . . 1
F F2 0.3156(3) 0.6055(3) 0.4353(2) 0.0377(5) Uani d . . 1
F F3 0.3159(2) 0.8702(3) 0.33315(17) 0.0320(4) Uani d . . 1
F F4 0.0787(3) 0.6860(3) 0.26728(17) 0.0318(5) Uani d . . 1
F F5 0.0639(3) 0.6847(3) 0.46961(19) 0.0379(5) Uani d . . 1
F F6 0.3019(2) 0.8712(3) 0.53698(16) 0.0303(4) Uani d . . 1
N N1 0.3502(4) 0.2278(3) 0.4326(2) 0.0233(5) Uani d . D 1
H H1 0.361(7) 0.215(6) 0.361(3) 0.057(16) Uiso d . D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
F5 As1 F2 90.66(12)
F5 As1 F1 90.97(12)
F2 As1 F1 178.00(11)
F5 As1 F6 91.51(10)
F2 As1 F6 90.61(11)
F1 As1 F6 90.50(11)
F5 As1 F3 178.22(10)
F2 As1 F3 89.11(11)
F1 As1 F3 89.23(11)
F6 As1 F3 90.25(10)
F5 As1 F4 89.31(10)
F2 As1 F4 89.50(11)
F1 As1 F4 89.36(11)
F6 As1 F4 179.17(10)
F3 As1 F4 88.92(10)
C2 C1 H1A 109.5
C2 C1 H1B 109.5
H1A C1 H1B 109.5
C2 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
C3 C2 C1 112.5(3)
C3 C2 H2A 109.1
C1 C2 H2A 109.1
C3 C2 H2B 109.1
C1 C2 H2B 109.1
H2A C2 H2B 107.8
N1 C3 C2 178.6(3)
C3 N1 H1 168.(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
As1 F5 1.703(2)
As1 F2 1.709(2)
As1 F1 1.716(2)
As1 F6 1.7174(18)
As1 F3 1.7263(19)
As1 F4 1.7477(19)
C1 C2 1.521(5)
C1 H1A 0.98
C1 H1B 0.98
C1 H1C 0.98
C2 C3 1.456(4)
C2 H2A 0.99
C2 H2B 0.99
C3 N1 1.115(4)
N1 H1 0.881(19)
