#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:40:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179418 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/15/4331529.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331529
loop_
_publ_author_name
'Decken, Andreas'
'Mattar, Saba M.'
'Passmore, Jack'
'Shuvaev, Konstantin V.'
'Thompson, Laurence K.'
_publ_section_title
;
 Toward a More General Synthetic Route to Paramagnetic Solids Containing
 RCNSSS•+Radical Cations. A Structure−Property Correlation
 for RCNSSS•+(R = F5C2, Cl3C)
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3878
_journal_page_last               3886
_journal_paper_doi               10.1021/ic050577n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C3 As F11 N S3'
_chemical_formula_weight         430.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.439(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.112(3)
_cell_length_b                   5.8204(12)
_cell_length_c                   14.503(3)
_cell_measurement_reflns_used    4538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.47
_cell_volume                     1179.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5594
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    3.541
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.321
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0816P)²+10.5871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                1800
_reflns_number_total             2044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050577nsup1.cif
_cod_data_source_block           jp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4331529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
C1 C 0.7792(7) 0.7960(18) 0.2389(7) 0.041(2) Uani 1 1 d
S2 S 0.7349(2) 0.5566(5) 0.1634(2) 0.0472(7) Uani 1 1 d
S3 S 0.59575(19) 0.6056(5) 0.1370(2) 0.0475(7) Uani 1 1 d
S4 S 0.61249(19) 0.9001(4) 0.2217(2) 0.0454(7) Uani 1 1 d
N5 N 0.7256(6) 0.9359(14) 0.2631(6) 0.0420(19) Uani 1 1 d
C2 C 0.8863(8) 0.835(2) 0.2760(10) 0.065(3) Uani 1 1 d
C3 C 0.9410(9) 0.737(3) 0.3792(11) 0.072(4) Uani 1 1 d
F1 F 0.9030(6) 1.0604(15) 0.2804(9) 0.100(3) Uani 1 1 d
F2 F 0.9200(5) 0.7404(19) 0.2133(6) 0.088(3) Uani 1 1 d
F3 F 0.9114(6) 0.820(2) 0.4457(6) 0.100(3) Uani 1 1 d
F4 F 0.9281(6) 0.5121(16) 0.3790(7) 0.095(3) Uani 1 1 d
F5 F 1.0335(5) 0.779(2) 0.4073(7) 0.107(3) Uani 1 1 d
As As 0.33201(7) 0.61034(17) 0.55258(7) 0.0388(4) Uani 1 1 d
F6 F 0.2750(5) 0.5128(14) 0.6256(5) 0.0672(19) Uani 1 1 d
F7 F 0.3919(5) 0.7101(14) 0.4813(6) 0.075(2) Uani 1 1 d
F8 F 0.2451(6) 0.5090(16) 0.4479(5) 0.087(3) Uani 1 1 d
F9 F 0.3949(6) 0.3612(12) 0.5702(5) 0.069(2) Uani 1 1 d
F10 F 0.4222(5) 0.7212(14) 0.6569(5) 0.072(2) Uani 1 1 d
F11 F 0.2732(6) 0.8658(12) 0.5376(5) 0.0651(19) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.042(5) 0.047(5) 0.041(5) 0.000(4) 0.023(4) 0.000(5)
S2 0.0465(14) 0.0494(15) 0.0500(15) -0.0071(12) 0.0233(12) 0.0047(12)
S3 0.0428(14) 0.0477(15) 0.0465(14) -0.0055(11) 0.0110(12) 0.0009(11)
S4 0.0458(15) 0.0460(14) 0.0500(15) -0.0031(11) 0.0246(12) 0.0059(11)
N5 0.046(5) 0.040(4) 0.045(5) -0.004(4) 0.023(4) -0.002(4)
C2 0.043(6) 0.069(8) 0.086(9) -0.016(7) 0.030(6) -0.006(6)
C3 0.042(6) 0.087(10) 0.077(9) -0.018(8) 0.011(6) -0.003(7)
F1 0.060(5) 0.074(6) 0.171(10) -0.006(6) 0.049(6) -0.025(4)
F2 0.053(4) 0.137(8) 0.087(5) -0.012(5) 0.040(4) 0.009(5)
F3 0.074(5) 0.152(9) 0.066(5) -0.035(6) 0.017(4) -0.011(6)
F4 0.068(5) 0.079(6) 0.109(7) 0.010(5) 0.003(5) 0.004(5)
F5 0.040(4) 0.152(10) 0.112(7) -0.026(7) 0.009(4) -0.007(5)
As 0.0425(6) 0.0423(6) 0.0344(6) -0.0012(4) 0.0177(5) -0.0047(4)
F6 0.063(4) 0.088(5) 0.066(4) 0.024(4) 0.042(4) 0.003(4)
F7 0.082(5) 0.086(5) 0.083(5) 0.019(4) 0.062(4) 0.011(4)
F8 0.080(5) 0.098(6) 0.057(4) -0.024(4) -0.002(4) -0.009(5)
F9 0.082(5) 0.055(4) 0.075(5) 0.005(3) 0.036(4) 0.017(4)
F10 0.057(4) 0.081(5) 0.065(4) -0.026(4) 0.009(3) -0.012(4)
F11 0.083(5) 0.059(4) 0.064(4) 0.011(3) 0.040(4) 0.022(4)
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'
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'
S S 0.1246 0.1234 '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
N5 C1 C2 120.4(10)
N5 C1 S2 123.1(8)
C2 C1 S2 116.5(8)
C1 S2 S3 97.5(3)
S2 S3 S4 97.04(15)
N5 S4 S3 101.7(3)
C1 N5 S4 120.7(7)
F2 C2 F1 109.1(12)
F2 C2 C1 109.5(10)
F1 C2 C1 108.8(10)
F2 C2 C3 108.3(11)
F1 C2 C3 107.4(12)
C1 C2 C3 113.6(11)
F3 C3 F5 108.9(11)
F3 C3 F4 106.1(14)
F5 C3 F4 108.7(13)
F3 C3 C2 112.3(12)
F5 C3 C2 110.5(13)
F4 C3 C2 110.2(11)
F8 As F6 92.2(4)
F8 As F9 92.0(4)
F6 As F9 90.5(4)
F8 As F11 90.1(4)
F6 As F11 90.4(4)
F9 As F11 177.7(4)
F8 As F7 89.1(4)
F6 As F7 178.7(4)
F9 As F7 89.2(4)
F11 As F7 89.9(4)
F8 As F10 177.8(4)
F6 As F10 89.8(4)
F9 As F10 88.8(4)
F11 As F10 89.1(4)
F7 As F10 88.9(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N5 1.289(13)
C1 C2 1.515(15)
C1 S2 1.740(11)
S2 S3 2.008(4)
S3 S4 2.068(4)
S4 N5 1.594(9)
C2 F2 1.320(14)
C2 F1 1.333(16)
C2 C3 1.52(2)
C3 F3 1.302(16)
C3 F5 1.321(14)
C3 F4 1.325(18)
As F8 1.690(7)
As F6 1.698(6)
As F9 1.699(7)
As F11 1.703(7)
As F7 1.715(6)
As F10 1.729(6)
