The crystal structure of 2,2′-(1,2-phenylenebis(methylene))bis(1,3-dimethylisothiouronium) bromide, C14H24Br2N4S2
Eigner, Václav; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 1155–1157; doi:10.1515/ncrs-2022-0443

data_8107321
_publ_section_title
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 The crystal structure of
 2,2&#x2032;-(1,2-phenylenebis(methylene))bis(1,3-dimethylisothiouronium)
 bromide, C14H24Br2N4S2
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_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1155
_journal_page_last               1157
_journal_paper_doi               10.1515/ncrs-2022-0443
_journal_volume                  237
_journal_year                    2022
_chemical_absolute_configuration .
_chemical_formula_moiety         'C14 H24 N4 S2, 2(Br)'
_chemical_formula_sum            'C14 H24 Br2 N4 S2'
_chemical_formula_weight         472.3
_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                78.038(2)
_cell_angle_beta                 84.8290(19)
_cell_angle_gamma                73.203(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1005(2)
_cell_length_b                   9.8627(3)
_cell_length_c                   12.5984(3)
_cell_measurement_reflns_used    10600
_cell_measurement_temperature    95.0(2)
_cell_measurement_theta_max      73.08
_cell_measurement_theta_min      3.58
_cell_volume                     942.16(4)
_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  0.0209
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13622
_diffrn_reflns_theta_full        73.29
_diffrn_reflns_theta_max         73.29
_diffrn_reflns_theta_min         3.59
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.545
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
  CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
  Analytical numeric absorption correction based on crystal shape
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6648
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       550(50)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.4522
_refine_ls_goodness_of_fit_ref   1.4433
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    84
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.0259
_refine_ls_shift/su_mean         0.0014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                3557
_reflns_number_total             3705
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            suppl_j_ncrs-2022-0443_suppl.cif
_cod_data_source_block           VE123
_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               8107321