Bis-(benzothiazol-2-yl)-amines and their metal amides: a structural comparison in the solid state.
Dauer, David-R; Flügge, Melchior; Herbst-Irmer, Regine; Stalke, Dietmar; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6136–6148; doi:10.1039/c5dt03911h

data_7037315
_publ_section_title
;
 Bis-(benzothiazol-2-yl)-amines and their metal amides: a structural
 comparison in the solid state.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6136
_journal_page_last               6148
_journal_paper_doi               10.1039/c5dt03911h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C17.75 H15 N3 S2'
_chemical_formula_sum            'C17.75 H15 N3 S2'
_chemical_formula_weight         334.45
_chemical_name_common            'mbth2NH, (4-Me-NCSC4H3)2NH'
_chemical_name_systematic        bis-(4-methylbenzothiazol-2-yl)-amine
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-06 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                85.55(2)
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_cell_angle_gamma                89.23(3)
_cell_formula_units_Z            4
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_cell_length_b                   12.009(3)
_cell_length_c                   16.306(4)
_cell_measurement_reflns_used    8030
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.53
_cell_volume                     1574.3(7)
_computing_cell_refinement       'SAINT V8.30C'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_number            25733
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.398
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_diffrn_source                   'INCOATEC Mo Microsource'
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_exptl_absorpt_correction_T_max  0.7456
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_preparation       Luminescent
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'Re-crystallisation from solvent: toluene'
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.9254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6021
_reflns_number_total             7109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03911h2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7037314--7037320.cif.'
_cod_database_code               7037315
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.976
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_shelx_res_checksum              48111