#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:07:55 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/80/7048050.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_7048050
loop_
_publ_author_name
'Saal, Thomas'
'Christe, Karl O.'
'Haiges, Ralf'
_publ_section_title
;
 Lewis adduct formation of hydrogen cyanide and nitriles with arsenic and
 antimony pentafluoride.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              99
_journal_page_last               106
_journal_paper_doi               10.1039/c8dt03970d
_journal_volume                  48
_journal_year                    2018
_chemical_formula_moiety         'C4 H7 As F5 N'
_chemical_formula_sum            'C4 H7 As F5 N'
_chemical_formula_weight         239.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-10-02 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.521(4)
_cell_length_b                   8.217(2)
_cell_length_c                   5.1493(13)
_cell_measurement_reflns_used    7511
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.3924
_cell_measurement_theta_min      2.2003
_cell_volume                     783.7(3)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS, 2017)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'SHELXTL XL 2016/6 (Bruker AXS, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1164
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            11247
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.20
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    4.363
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         964
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0254P)²+0.9555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                729
_reflns_number_total             964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03970d2.cif
_cod_data_source_block           PrCNAsF5_TS410
_cod_depositor_comments
'Adding full bibliography for 7048050--7048060.cif.'
_cod_database_code               7048050
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.0469(3) 0.75 0.3173(11) 0.0216(13) Uani d T P S 1 . .
C C2 0.1046(4) 0.751(6) 0.5083(10) 0.0291(17) Uani d . P . 0.5 A -1
H H2A 0.11078 0.640297 0.578987 0.035 Uiso calc U P R 0.5 A -1
H H2AB 0.090744 0.823863 0.653678 0.035 Uiso calc U P R 0.5 A -1
C C3 0.1779(4) 0.8107(10) 0.3920(15) 0.026(2) Uani d . P . 0.5 A -1
H H3A 0.171019 0.916295 0.302788 0.031 Uiso calc U P R 0.5 A -1
H H3AB 0.21355 0.826289 0.533111 0.031 Uiso calc U P R 0.5 A -1
C C4 0.2054(4) 0.6862(11) 0.2024(18) 0.042(3) Uani d . P . 0.5 A -1
H H4A 0.251353 0.72328 0.128817 0.063 Uiso calc U P R 0.5 A -1
H H4B 0.170091 0.671735 0.062544 0.063 Uiso calc U P R 0.5 A -1
H H4C 0.212724 0.582292 0.292116 0.063 Uiso calc U P R 0.5 A -1
As As1 -0.08504(3) 0.75 -0.05245(11) 0.01818(19) Uani d T P S 1 . .
F F1 -0.16005(18) 0.75 -0.2402(7) 0.0296(8) Uani d T P S 1 A .
F F2 -0.11790(13) 0.6030(3) 0.1469(5) 0.0379(7) Uani d . . . 1 . .
F F3 -0.04355(12) 0.6043(3) -0.2360(5) 0.0323(6) Uani d . . . 1 . .
N N1 0.0019(3) 0.75 0.1682(9) 0.0223(11) Uani d T P S 1 A .
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'
As As 0.0499 2.0058 '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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 C2 . . 180.(2)
C1 C2 C3 . . 112.5(9)
C1 C2 H2A . . 109.1
C3 C2 H2A . . 109.1
C1 C2 H2AB . . 109.1
C3 C2 H2AB . . 109.1
H2A C2 H2AB . . 107.8
C4 C3 C2 . . 109.4(17)
C4 C3 H3A . . 109.8
C2 C3 H3A . . 109.8
C4 C3 H3AB . . 109.8
C2 C3 H3AB . . 109.8
H3A C3 H3AB . . 108.3
C3 C4 H4A . . 109.5
C3 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C3 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
F1 As1 F2 . 8_575 92.94(12)
F1 As1 F2 . . 92.94(12)
F2 As1 F2 8_575 . 90.68(19)
F1 As1 F3 . . 93.05(12)
F2 As1 F3 8_575 . 173.96(12)
F2 As1 F3 . . 89.84(13)
F1 As1 F3 . 8_575 93.05(12)
F2 As1 F3 8_575 8_575 89.84(13)
F2 As1 F3 . 8_575 173.96(12)
F3 As1 F3 . 8_575 89.02(17)
F1 As1 N1 . . 179.64(19)
F2 As1 N1 8_575 . 86.81(12)
F2 As1 N1 . . 86.81(12)
F3 As1 N1 . . 87.21(12)
F3 As1 N1 8_575 . 87.21(12)
C1 N1 As1 . . 172.5(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.134(7)
C1 C2 . 1.451(8)
C2 C3 . 1.562(15)
C2 H2A . 0.99
C2 H2AB . 0.99
C3 C4 . 1.503(10)
C3 H3A . 0.99
C3 H3AB . 0.99
C4 H4A . 0.98
C4 H4B . 0.98
C4 H4C . 0.98
As1 F1 . 1.693(3)
As1 F2 8_575 1.698(2)
As1 F2 . 1.698(2)
As1 F3 . 1.708(2)
As1 F3 8_575 1.708(2)
As1 N1 . 1.971(5)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C1 C2 C3 C4 -68.(3)
