Formation of ortho-cyano-aminothiophenolate ligands with versatile binding modes via facile carbon-sulfur bond cleavage of 2-aminobenzothiazoles at mercury(ii) centres.
Al-Jibori, Subhi A; Irzoqi, Ahmed A.; Al-Saraj, Emad G H; Al-Janabi, Ahmed S M; Basak-Modi, Sucharita; Ghosh, Shishir; Merzweiler, Kurt; Wagner, Christoph; Schmidt, Harry; Hogarth, Graeme; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14217–14219; doi:10.1039/c5dt02080h

data_7035644
_publ_section_title
;
 Formation of ortho-cyano-aminothiophenolate ligands with versatile
 binding modes via facile carbon-sulfur bond cleavage of
 2-aminobenzothiazoles at mercury(ii) centres.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14217
_journal_page_last               14219
_journal_paper_doi               10.1039/c5dt02080h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C27 H20 Br Cl6 Hg N2 P S'
_chemical_formula_weight         928.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-04-16 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                86.793(4)
_cell_angle_beta                 79.034(4)
_cell_angle_gamma                87.326(5)
_cell_formula_units_Z            2
_cell_length_a                   9.444(3)
_cell_length_b                   12.224(3)
_cell_length_c                   13.807(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1561.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12571
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    6.862
_exptl_absorpt_correction_T_max  0.4065
_exptl_absorpt_correction_T_min  0.1607
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.471
_refine_diff_density_min         -2.651
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                5189
_reflns_number_total             6784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt02080h2.cif
_cod_data_source_block           str0940
_cod_depositor_comments
'Adding full bibliography for 7035643--7035645.cif.'
_cod_original_cell_volume        1561.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035644