#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:07:55 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/80/7048056.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_7048056
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         'C7 H5 As F5 N'
_chemical_formula_sum            'C7 H5 As F5 N'
_chemical_formula_weight         273.04
_chemical_name_common            PhCNAsF5
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-07-13 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.518(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.705(5)
_cell_length_b                   12.542(6)
_cell_length_c                   8.136(4)
_cell_measurement_reflns_used    3795
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.3431
_cell_measurement_theta_min      2.8340
_cell_volume                     894.3(7)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS, 2016)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 758)'
_computing_publication_material  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0598
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9247
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.83
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    3.838
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.122
_refine_diff_density_min         -1.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0341
_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)+(0.0641P)²+0.2125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                1025
_reflns_number_total             1120
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03970d2.cif
_cod_data_source_block           PhCNAsF5
_cod_depositor_comments
'Adding full bibliography for 7048050--7048060.cif.'
_cod_database_code               7048056
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
C C1 0.5 0.3788(3) 0.25 0.0242(7) Uani d T P S 1
C C2 0.5 0.4929(3) 0.25 0.0217(7) Uani d T P S 1
C C3 0.6129(3) 0.5478(2) 0.4477(4) 0.0223(5) Uani d . . . 1
H H3 0.6882 0.5097 0.5797 0.027 Uiso calc U . R 1
C C4 0.6116(3) 0.6578(2) 0.4455(4) 0.0245(5) Uani d . . . 1
H H4 0.6868 0.696 0.5772 0.029 Uiso calc U . R 1
C C5 0.5 0.7135(3) 0.25 0.0238(7) Uani d T P S 1
H H5 0.5 0.7892 0.25 0.029 Uiso calc U P R 1
N N1 0.5 0.2872(2) 0.25 0.0253(6) Uani d T P S 1
F F1 0.5 -0.00684(17) 0.25 0.0315(5) Uani d T P S 1
F F2 0.3734(2) 0.13645(11) 0.2897(3) 0.0321(4) Uani d . . . 1
F F3 0.6493(2) 0.13690(12) 0.5273(3) 0.0344(4) Uani d . . . 1
As As1 0.5 0.12879(2) 0.25 0.02006(16) Uani d T P S 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 C2 . . 180.0
C3 C2 C3 . 2_655 121.6(3)
C3 C2 C1 . . 119.19(16)
C3 C2 C1 2_655 . 119.19(16)
C4 C3 C2 . . 118.6(2)
C4 C3 H3 . . 120.7
C2 C3 H3 . . 120.7
C3 C4 C5 . . 120.4(2)
C3 C4 H4 . . 119.8
C5 C4 H4 . . 119.8
C4 C5 C4 . 2_655 120.3(3)
C4 C5 H5 . . 119.9
C4 C5 H5 2_655 . 119.9
C1 N1 As1 . . 180.0
F1 As1 F3 . 2_655 93.41(5)
F1 As1 F3 . . 93.41(5)
F3 As1 F3 2_655 . 173.18(10)
F1 As1 F2 . 2_655 93.21(5)
F3 As1 F2 2_655 2_655 90.18(10)
F3 As1 F2 . 2_655 89.43(10)
F1 As1 F2 . . 93.21(5)
F3 As1 F2 2_655 . 89.43(10)
F3 As1 F2 . . 90.18(10)
F2 As1 F2 2_655 . 173.58(10)
F1 As1 N1 . . 180.0
F3 As1 N1 2_655 . 86.59(5)
F3 As1 N1 . . 86.59(5)
F2 As1 N1 2_655 . 86.79(5)
F2 As1 N1 . . 86.79(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.148(4)
C1 C2 . 1.432(5)
C2 C3 . 1.410(3)
C2 C3 2_655 1.410(3)
C3 C4 . 1.380(4)
C3 H3 . 0.95
C4 C5 . 1.404(3)
C4 H4 . 0.95
C5 C4 2_655 1.404(3)
C5 H5 . 0.95
N1 As1 . 1.987(3)
F1 As1 . 1.701(2)
F2 As1 . 1.7157(19)
F3 As1 . 1.7108(19)
As1 F3 2_655 1.7107(19)
As1 F2 2_655 1.7157(19)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C3 C2 C3 C4 2_655 . 0.00(15)
C1 C2 C3 C4 . . 180.00(15)
C2 C3 C4 C5 . . 0.0(3)
C3 C4 C5 C4 . 2_655 0.00(16)
