#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:46:49 +0300 (Thu, 05 May 2022) $
#$Revision: 275031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061366.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_7061366
loop_
_publ_author_name
'Garau, Alessandra'
'Aragoni, M. Carla'
'Arca, Massimiliano'
'Caltagirone, Claudia'
'Demartin, Francesco'
'Isaia, Francesco'
'Lippolis, Vito'
'Pivetta, Tiziana'
_publ_section_title
;
 A new assembly of diiodine molecules at the
 1,3-dimethylimidazole-2-thione (Me2ImS) template: crystal structure of
 (Me2ImS)2·(I2)5
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6870
_journal_page_last               6877
_journal_paper_doi               10.1039/D2NJ00526C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C5 H8 I5 N2 S'
_chemical_formula_weight         762.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                101.98(2)
_cell_angle_beta                 104.86(2)
_cell_angle_gamma                97.03(2)
_cell_formula_units_Z            2
_cell_length_a                   7.601(2)
_cell_length_b                   9.536(2)
_cell_length_c                   11.912(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.50
_cell_measurement_theta_min      7.00
_cell_volume                     802.2(3)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ENRAF NONIUS CAD4 diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2813
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.969
_diffrn_reflns_theta_max         24.969
_diffrn_reflns_theta_min         3.209
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.794
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'A.C.T. North,D.C Phillips,F.S.Mathews,Acta Crystallogr A 1968, 24, 351-359'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    3.158
_exptl_crystal_description       pseudoprism
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.0146(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0284
_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)+(0.0470P)²+1.8370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2405
_reflns_number_total             2813
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00526c2.cif
_cod_data_source_block           '[(Me2ImS)2(I2)5]'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'psi scan' was
changed to 'psi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061366.cif.
;
_cod_database_code               7061366
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.27929(6) 0.34312(5) 0.29660(4) 0.04985(16) Uani 1 1 d . . . . .
I2 I 0.00167(7) 0.20650(6) 0.46415(5) 0.06346(18) Uani 1 1 d . . . . .
I3 I 0.16437(6) 0.09103(5) 0.25935(4) 0.05343(16) Uani 1 1 d . . . . .
I4 I 0.30520(8) -0.00343(6) 0.06698(5) 0.06865(19) Uani 1 1 d . . . . .
I5 I 0.08507(7) -0.35882(6) 0.01547(4) 0.06328(18) Uani 1 1 d . . . . .
S S -0.5117(3) 0.4410(2) 0.15788(17) 0.0671(5) Uani 1 1 d . . . . .
N1 N -0.4075(8) 0.7357(7) 0.2554(5) 0.0576(15) Uani 1 1 d . . . . .
N2 N -0.6077(8) 0.6327(6) 0.3265(5) 0.0521(13) Uani 1 1 d . . . . .
C1 C -0.5040(9) 0.6088(7) 0.2510(6) 0.0475(15) Uani 1 1 d . . . . .
C2 C -0.4487(12) 0.8429(9) 0.3355(8) 0.069(2) Uani 1 1 d . . . . .
H2 H -0.400272 0.942146 0.355056 0.082 Uiso 1 1 calc R U . . .
C3 C -0.5710(11) 0.7785(8) 0.3801(7) 0.0629(19) Uani 1 1 d . . . . .
H3 H -0.622243 0.824573 0.437427 0.075 Uiso 1 1 calc R U . . .
C4 C -0.2770(14) 0.7576(13) 0.1875(9) 0.093(3) Uani 1 1 d . . . . .
H4A H -0.224915 0.859522 0.206328 0.111 Uiso 1 1 calc R U . . .
H4B H -0.179797 0.703795 0.208154 0.111 Uiso 1 1 calc R U . . .
H4C H -0.340092 0.723925 0.103301 0.111 Uiso 1 1 calc R U . . .
C5 C -0.7381(14) 0.5236(10) 0.3470(9) 0.085(3) Uani 1 1 d . . . . .
H5A H -0.793738 0.569519 0.405243 0.103 Uiso 1 1 calc R U . . .
H5B H -0.832651 0.477549 0.273144 0.103 Uiso 1 1 calc R U . . .
H5C H -0.674249 0.451656 0.376179 0.103 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S I1 I2 177.43(5) . . ?
I3 I2 I1 91.14(2) . . ?
I4 I3 I2 177.05(2) . . ?
C1 S I1 100.1(2) . . ?
C1 N1 C2 108.9(6) . . ?
C1 N1 C4 125.4(7) . . ?
C2 N1 C4 125.7(8) . . ?
C1 N2 C3 108.2(6) . . ?
C1 N2 C5 126.3(6) . . ?
C3 N2 C5 125.5(7) . . ?
N1 C1 N2 107.9(6) . . ?
N1 C1 S 127.2(5) . . ?
N2 C1 S 124.8(5) . . ?
C3 C2 N1 107.3(7) . . ?
C2 C3 N2 107.7(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 S 2.504(2) . ?
I1 I2 3.1329(10) . ?
I2 I3 3.0755(9) . ?
I3 I4 2.8010(9) . ?
I5 I5 2.7476(13) 2_545 ?
S C1 1.732(7) . ?
N1 C1 1.320(9) . ?
N1 C2 1.371(10) . ?
N1 C4 1.453(10) . ?
N2 C1 1.343(8) . ?
N2 C3 1.366(9) . ?
N2 C5 1.449(10) . ?
C2 C3 1.331(11) . ?
