#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:07:55 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/80/7048060.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_7048060
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         'C8 H10 As2 F10 N2'
_chemical_formula_sum            'C8 H10 As2 F10 N2'
_chemical_formula_weight         474.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 100.370(12)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.227(5)
_cell_length_b                   8.481(7)
_cell_length_c                   8.215(7)
_cell_measurement_reflns_used    139
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.2330
_cell_measurement_theta_min      2.5497
_cell_volume                     358.2(5)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (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 0.970
_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  0.0577
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8928
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         2.52
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    4.772
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4392
_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    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.753
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0249
_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)+(0.0136P)²+0.1813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                1025
_reflns_number_total             1148
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03970d2.cif
_cod_data_source_block           TS383
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048050--7048060.cif.
;
_cod_database_code               7048060
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'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
C C1 0.3754(4) 0.75 0.6427(3) 0.0183(5) Uani d T P S 1
C C2 0.3094(5) 0.75 0.8032(3) 0.0202(5) Uani d T P S 1
H H2 0.4586 0.75 0.8984 0.024 Uiso calc U P R 1
C C3 0.0663(4) 0.6629(2) 0.8303(3) 0.0236(4) Uani d . . . 1
H H3A -0.0383 0.6086 0.7341 0.028 Uiso calc U . R 1
H H3B 0.0719 0.6086 0.9376 0.028 Uiso calc U . R 1
As As1 0.60080(5) 0.75 0.31950(3) 0.01407(8) Uani d T P S 1
F F1 0.7483(3) 0.75 0.1509(2) 0.0274(4) Uani d T P S 1
F F2 0.3852(2) 0.60751(15) 0.23790(16) 0.0352(3) Uani d . . . 1
F F3 0.8041(2) 0.89142(13) 0.41862(15) 0.0290(3) Uani d . . . 1
N N1 0.4368(4) 0.75 0.5164(3) 0.0188(4) 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'
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 . . 177.7(3)
C1 C2 C3 . 4_575 118.97(19)
C1 C2 C3 . . 118.98(19)
C3 C2 C3 4_575 . 58.15(18)
C1 C2 H2 . . 116.1
C3 C2 H2 4_575 . 116.1
C3 C2 H2 . . 116.1
C3 C3 C2 4_575 . 60.93(9)
C3 C3 H3A 4_575 . 117.7
C2 C3 H3A . . 117.7
C3 C3 H3B 4_575 . 117.7
C2 C3 H3B . . 117.7
H3A C3 H3B . . 114.8
F1 As1 F2 . . 92.53(7)
F1 As1 F2 . 4_575 92.53(7)
F2 As1 F2 . 4_575 90.26(12)
F1 As1 F3 . . 93.09(7)
F2 As1 F3 . . 174.36(6)
F2 As1 F3 4_575 . 90.01(9)
F1 As1 F3 . 4_575 93.09(7)
F2 As1 F3 . 4_575 90.01(9)
F2 As1 F3 4_575 4_575 174.36(6)
F3 As1 F3 . 4_575 89.17(10)
F1 As1 N1 . . 179.00(8)
F2 As1 N1 . . 88.18(8)
F2 As1 N1 4_575 . 88.18(8)
F3 As1 N1 . . 86.19(8)
F3 As1 N1 4_575 . 86.19(8)
C1 N1 As1 . . 170.6(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.140(4)
C1 C2 . 1.422(4)
C2 C3 4_575 1.521(3)
C2 C3 . 1.521(3)
C2 H2 . 1.0
C3 C3 4_575 1.478(4)
C3 H3A . 0.99
C3 H3B . 0.99
As1 F1 . 1.702(2)
As1 F2 . 1.7051(15)
As1 F2 4_575 1.7051(15)
As1 F3 . 1.7085(14)
As1 F3 4_575 1.7085(14)
As1 N1 . 1.962(3)
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_4
_geom_torsion
C1 C2 C3 C3 4_575 -107.93(16)
