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_7035645
_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_moiety         'C36 H34 Hg N2 P2 S'
_chemical_formula_sum            'C36 H34 Hg N2 P2 S'
_chemical_formula_weight         789.24
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-01 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                72.356(5)
_cell_angle_beta                 72.063(5)
_cell_angle_gamma                88.360(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7428(7)
_cell_length_b                   11.9618(7)
_cell_length_c                   14.0140(9)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      3.98
_cell_volume                     1628.55(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      ' 180 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.1631
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22909
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         3.98
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           35
_diffrn_source_power             1.750
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.916
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.798
_refine_diff_density_min         -2.646
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.698
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.698
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                4576
_reflns_number_total             8763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02080h2.cif
_cod_data_source_block           z:\i2t1082
_cod_depositor_comments
'Adding full bibliography for 7035643--7035645.cif.'
_cod_original_cell_volume        1628.55(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035645