A new assembly of diiodine molecules at the 1,3-dimethylimidazole-2-thione (Me2ImS) template: crystal structure of (Me2ImS)2·(I2)5
Garau, Alessandra; Aragoni, M. Carla; Arca, Massimiliano; Caltagirone, Claudia; Demartin, Francesco; Isaia, Francesco; Lippolis, Vito; Pivetta, Tiziana; New Journal of Chemistry 46 (2022) 6870–6877; doi:10.1039/D2NJ00526C

data_7061366
_publ_section_title
;
 A new assembly of diiodine molecules at the
 1,3-dimethylimidazole-2-thione (Me2ImS) template: crystal structure of
 (Me2ImS)2&#x00B7;(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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0470P)^2^+1.8370P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              79809