The crystal structure of 2,2′-((pyridine-2,6-diylbis(methylene))bis(sulfanediyl))-bis(4,5-dihydro-1H-imidazol-3-ium) bromide, C13H19Br2N5S2
Eigner, Václav; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 1061–1063; doi:10.1515/ncrs-2022-0397

data_8107293
_publ_section_title
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 The crystal structure of
 2,2&#x2032;-((pyridine-2,6-diylbis(methylene))bis(sulfanediyl))-bis(4,5-dihydro-1H-imidazol-3-ium)
 bromide, C13H19Br2N5S2
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_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1061
_journal_page_last               1063
_journal_paper_doi               10.1515/ncrs-2022-0397
_journal_volume                  237
_journal_year                    2022
_chemical_absolute_configuration .
_chemical_formula_moiety         'C13 H19 N5 S2, 2(Br)'
_chemical_formula_sum            'C13 H19 Br2 N5 S2'
_chemical_formula_weight         469.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.1340(15)
_cell_angle_beta                 92.9160(16)
_cell_angle_gamma                90.7550(13)
_cell_formula_units_Z            2
_cell_length_a                   5.22590(10)
_cell_length_b                   9.9960(2)
_cell_length_c                   17.0076(3)
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    94.98(14)
_cell_measurement_theta_max      72.81
_cell_measurement_theta_min      2.66
_cell_volume                     867.21(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_diffrn_ambient_temperature      95
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12478
_diffrn_reflns_theta_full        73.05
_diffrn_reflns_theta_max         73.12
_diffrn_reflns_theta_min         2.66
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.207
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.7971
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.6137
_refine_ls_goodness_of_fit_ref   1.6139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    64
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.0293
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                3311
_reflns_number_total             3406
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            suppl_j_ncrs-2022-0397_suppl.cif
_cod_data_source_block           VE117
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
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_cod_database_code               8107293