bis(1,3-Benzothiazole-2-thiolato-S)-mercury(ii)
Sammon, C.; Raper, E. S.; Mansor, R.; Hibbs, D. E.; Constable, C. P.; Bell, N. A.; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (1997) 97–; doi:

data_1519189
_publ_section_title
;
 bis(1,3-Benzothiazole-2-thiolato-S)-mercury(ii)
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              97
_journal_year                    1997
_chemical_formula_sum            'C14 H8 Hg N2 S4'
_chemical_formula_weight         533.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.34(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   11.817(2)
_cell_length_b                   5.9830(8)
_cell_length_c                   31.689(10)
_cell_measurement_reflns_used    8274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      1.78
_cell_volume                     2222.1(9)
_computing_cell_refinement       'MADNESS (Pflugrath & Messerschmidt, 1989)'
_computing_data_collection       'MADNESS (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'MADNESS (Pflugrath & Messerschmidt, 1989)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Nonius FAST TV area detector'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR571 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1379
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            8274
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    10.945
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.077
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2601
_reflns_number_total             3319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-97.cif
_cod_data_source_block           97src139
_cod_depositor_comments
;
Citation :
Sammon, C. and Raper, E. S. and Mansor, R. and Hibbs, D. E. and 
Constable, C. P. and Bell, N. A. and Coles, Simon J. and 
Hursthouse, Michael B. (1997) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/97)

More at:
http://ecrystals.chem.soton.ac.uk/97/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        2222.1(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1519189