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_7037316
_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         'C19.50 H17 N3 O2 S2'
_chemical_formula_sum            'C19.5 H17 N3 O2 S2'
_chemical_formula_weight         389.48
_chemical_name_common            'OMebth2NH, (4-OMe-NCSC4H3)2NH'
_chemical_name_systematic        bis-(4-methoxybenzothiazol-2-yl)-amine
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 112.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.107(4)
_cell_length_b                   12.581(2)
_cell_length_c                   21.980(3)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.21
_cell_volume                     7158(2)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Smart APEX II Ultra'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58842
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.364
_diffrn_reflns_theta_min         1.573
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/3
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8090
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0432P)^2^+8.3423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6319
_reflns_number_total             8090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03911h2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 7037314--7037320.cif.'
_cod_original_formula_sum        'C19.50 H17 N3 O2 S2'
_cod_database_code               7037316
_shelxl_version_number           2013-4
_shelx_res_checksum              91883