<i>catena</i>-Poly[[(2-methyl-1,3-benzothiazole-<i>N</i>)mercury(II)]-di-μ-chloro]
Popović, Zora; Mrvoš-Sermek, Draginja; Soldin, Željka; Tralić-Kulenović, Vesna; Acta Crystallographica Section C 57 (2001) 20–21; doi:10.1107/S0108270100013846

data_2011676
_publ_section_title
<i>catena</i>-Poly[[(2-methyl-1,3-benzothiazole-<i>N</i>)mercury(II)]-di-\m-chloro]
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              20
_journal_page_last               21
_journal_paper_doi               10.1107/S0108270100013846
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[HgCl2 (C8 H7 NS)]'
_chemical_formula_moiety         'C8 H7 Cl2 Hg1 N1 S1'
_chemical_formula_sum            'C8 H7 Cl2 Hg N S'
_chemical_formula_weight         420.70
_chemical_name_common            'mercury(II) complex of benzothiazole'
_chemical_name_systematic
;
Catena-(2-methyl-benzo-1-thia-3-azolium-\m-dichloromercurate(II))
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3460(10)
_cell_length_b                   9.6957(6)
_cell_length_c                   14.9150(10)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      8.2
_cell_volume                     1058.76(18)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0165
_diffrn_reflns_av_sigmaI/netI    .0419
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2364
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    15.189
_exptl_absorpt_correction_T_max  .153
_exptl_absorpt_correction_T_min  .047
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Stoe & Cie, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             768
_exptl_crystal_size_max          .54
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .15
_refine_diff_density_max         2.176
_refine_diff_density_min         -2.738
_refine_ls_extinction_coef       .0026(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          .0797
_refine_ls_R_factor_gt           .0475
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1345
_reflns_number_gt                1629
_reflns_number_total             2279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1065.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1058.76(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C8 H7 Cl2 Hg1 N1 S1'
_cod_database_code               2011676