#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:07:55 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/80/7048057.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_7048057
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         'C10 H18 As2 F10 N2'
_chemical_formula_sum            'C10 H18 As2 F10 N2'
_chemical_formula_weight         506.10
_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                 97.932(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.9896(16)
_cell_length_b                   8.660(2)
_cell_length_c                   8.905(2)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      23.1985
_cell_measurement_theta_min      3.2279
_cell_volume                     457.48(19)
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_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  'SHELXL-2014/7 (Sheldrick, 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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0442
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9013
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    3.742
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5691
_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    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0184
_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)+(0.0146P)²+0.0888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                1366
_reflns_number_total             1482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03970d2.cif
_cod_data_source_block           TS408
_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_original_cell_volume        457.5(2)
_cod_database_code               7048057
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 0.7784(3) 0.25 0.6220(2) 0.0159(3) Uani d T P S 1
C C2 0.9290(3) 0.25 0.7673(2) 0.0158(3) Uani d T P S 1
C C3 1.0766(2) 0.39603(16) 0.77271(16) 0.0232(3) Uani d . . . 1
H H3A 1.1626 0.3956 0.6867 0.035 Uiso calc U . R 1
H H3B 1.1809 0.3976 0.8677 0.035 Uiso calc U . R 1
H H3C 0.9802 0.4879 0.7672 0.035 Uiso calc U . R 1
C C4 0.7803(3) 0.25 0.8951(2) 0.0240(4) Uani d T P S 1
H H4A 0.6729 0.3358 0.8799 0.036 Uiso calc U P R 0.5
H H4B 0.8756 0.262 0.9931 0.024 Uiso calc U P R 0.5
H H4C 0.6978 0.1522 0.8938 0.036 Uiso calc U P R 0.5
As As1 0.45088(3) 0.25 0.31923(2) 0.01420(6) Uani d T P S 1
F F1 0.23578(19) 0.25 0.42687(13) 0.0281(3) Uani d T P S 1
F F2 0.45877(13) 0.44741(9) 0.32748(9) 0.02626(19) Uani d . . . 1
F F3 0.2711(2) 0.25 0.15329(13) 0.0298(3) Uani d T P S 1
F F4 0.6846(2) 0.25 0.22973(13) 0.0277(3) Uani d T P S 1
N N1 0.6598(3) 0.25 0.51047(17) 0.0173(3) 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 . . 179.23(18)
C1 C2 C4 . . 107.65(14)
C1 C2 C3 . . 107.90(10)
C4 C2 C3 . . 111.40(10)
C1 C2 C3 . 4_565 107.90(10)
C4 C2 C3 . 4_565 111.40(10)
C3 C2 C3 . 4_565 110.43(15)
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
C2 C4 H4A . . 109.5
C2 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C2 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
F4 As1 F3 . . 93.22(6)
F4 As1 F1 . . 173.85(5)
F3 As1 F1 . . 92.94(6)
F4 As1 F2 . . 90.03(3)
F3 As1 F2 . . 92.73(3)
F1 As1 F2 . . 89.68(3)
F4 As1 F2 . 4_565 90.03(3)
F3 As1 F2 . 4_565 92.73(3)
F1 As1 F2 . 4_565 89.68(3)
F2 As1 F2 . 4_565 174.53(5)
F4 As1 N1 . . 86.53(6)
F3 As1 N1 . . 179.75(6)
F1 As1 N1 . . 87.31(6)
F2 As1 N1 . . 87.27(3)
F2 As1 N1 4_565 . 87.27(3)
C1 N1 As1 . . 179.17(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.139(2)
C1 C2 . 1.471(2)
C2 C4 . 1.539(2)
C2 C3 . 1.5398(17)
C2 C3 4_565 1.5398(17)
C3 H3A . 0.98
C3 H3B . 0.98
C3 H3C . 0.98
C4 H4A . 0.98
C4 H4B . 0.98
C4 H4C . 0.98
As1 F4 . 1.7036(12)
As1 F3 . 1.7041(11)
As1 F1 . 1.7087(12)
As1 F2 . 1.7115(9)
As1 F2 4_565 1.7115(9)
As1 N1 . 1.9692(15)
