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_7035643
_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            'C25 H19 Hg N2 P S'
_chemical_formula_weight         611.04
_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                103.936(5)
_cell_angle_beta                 102.011(5)
_cell_angle_gamma                101.091(5)
_cell_formula_units_Z            2
_cell_length_a                   8.955(3)
_cell_length_b                   10.643(4)
_cell_length_c                   12.059(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1054.9(6)
_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 0.963
_diffrn_measured_fraction_theta_max 0.875
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8623
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    7.486
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.4670
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0223P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                3744
_reflns_number_total             4657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt02080h2.cif
_cod_data_source_block           str0938
_cod_depositor_comments
'Adding full bibliography for 7035643--7035645.cif.'
_cod_original_cell_volume        1054.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035643