#------------------------------------------------------------------------------
#$Date: 2017-07-29 09:09:19 +0300 (Sat, 29 Jul 2017) $
#$Revision: 199404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/81/2108143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2108143
loop_
_publ_author_name
'Voufack, Ariste Bolivard'
'Claiser, Nicolas'
'Lecomte, Claude'
'Pillet, Sébastien'
'Pontillon, Yves'
'Gillon, Béatrice'
'Yan, Zeyin'
'Gillet, Jean-Michel'
'Marazzi, Marco'
'Genoni, Alessandro'
'Souhassou, Mohamed'
_publ_section_title
;
 When combined X-ray and polarized neutron diffraction data challenge
 high-level calculations: spin-resolved electron density of an organic
 radical
;
_journal_coeditor_code           XF5001
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              544
_journal_page_last               549
_journal_paper_doi               10.1107/S2052520617008241
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C28 H38 N4 O4 S2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.13
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.34
_cell_length_b                   19.482
_cell_length_c                   8.634
_cell_volume                     1422.353
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.270
_diffrn_reflns_theta_min         2.606
_exptl_absorpt_coefficient_mu    0.228
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       spherical
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_reflns_number_gt                7301
_reflns_number_total             8800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            xf5001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/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 
;
_cod_original_cell_volume        1422.4
_cod_database_code               2108143
_shelx_estimated_absorpt_t_min   0.9
_shelx_estimated_absorpt_t_max   0.9
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -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
S S 0.255160(10) 0.533470(10) 0.477150(10) 0.02244(4) Uani
O O2 0.30684(4) 0.71903(3) -0.14381(4) 0.02690(10) Uani
O O1 0.29505(4) 0.874580(10) 0.25753(3) 0.02480(10) Uani
N N2 0.30117(4) 0.77492(2) -0.06913(4) 0.01820(10) Uani
N N1 0.29036(3) 0.84854(2) 0.11910(4) 0.01710(10) Uani
C C1 0.30447(4) 0.78121(2) 0.08832(4) 0.01580(10) Uani
C C2 0.30795(4) 0.72411(2) 0.19885(4) 0.01540(10) Uani
C C7 0.37939(4) 0.66139(2) 0.19219(4) 0.01740(10) Uani
C C6 0.36578(4) 0.60520(2) 0.28365(5) 0.01760(10) Uani
C C5 0.27731(4) 0.60962(2) 0.38032(4) 0.01670(10) Uani
C C4 0.21125(4) 0.67264(2) 0.39262(4) 0.0202(2) Uani
C C3 0.22810(4) 0.72950(2) 0.30408(5) 0.01870(10) Uani
C C9 0.30051(4) 0.84340(2) -0.14955(4) 0.01780(10) Uani
C C8 0.24759(4) 0.89124(2) -0.03905(4) 0.01630(10) Uani
C C12 0.33259(5) 0.95994(2) 0.00754(5) 0.02470(10) Uani
C C10 0.06903(5) 0.90237(2) -0.11262(6) 0.02520(10) Uani
C C11 0.47000(5) 0.85696(3) -0.12594(6) 0.0310(2) Uani
C C13 0.18925(6) 0.84061(2) -0.33844(5) 0.0275(2) Uani
C C14 0.14777(5) 0.56097(2) 0.59714(5) 0.0284(2) Uani
H H7 0.4473(7) 0.65479(3) 0.1206(7) 0.0400(4) Uani
H H6 0.4225(7) 0.5575(3) 0.2830(7) 0.0417(4) Uani
H H4 0.1428(7) 0.6771(3) 0.4654(8) 0.0423(4) Uani
H H3 0.1707(8) 0.7766(3) 0.3083(8) 0.0377(4) Uani
H H121 0.4549(8) 0.9506(2) 0.0823(9) 0.0477(5) Uani
H H122 0.3264(8) 0.9850(3) -0.1059(8) 0.0403(5) Uani
H H123 0.2773(8) 0.9922(3) 0.0692(9) 0.0513(5) Uani
H H101 0.0349(7) 0.9336(4) -0.2264(9) 0.0470(5) Uani
H H102 0.0393(8) 0.92814(4) -0.0178(8) 0.0510(4) Uani
H H103 0.0066(7) 0.8548(3) -0.1394(8) 0.0420(5) Uani
H H111 0.5506(7) 0.8599(4) 0.0065(8) 0.0407(4) Uani
H H112 0.4722(8) 0.9031(4) -0.1912(9) 0.0507(5) Uani
H H113 0.4996(9) 0.8152(4) -0.1889(10) 0.0587(5) Uani
H H131 0.1778(8) 0.8908(4) -0.3982(8) 0.0470(5) Uani
H H132 0.2324(9) 0.8045(4) -0.4017(8) 0.0533(5) Uani
H H133 0.0762(9) 0.8215(4) -0.3555(8) 0.0463(4) Uani
H H141 0.0363(8) 0.5831(4) 0.5088(9) 0.0550(5) Uani
H H142 0.2147(8) 0.5966(4) 0.6947(8) 0.0533(5) Uani
H H143 0.1352(9) 0.5152(4) 0.6595(9) 0.0520(5) Uani

_cod_database_fobs_code 2108143
