Bis(1,3-benzothiazole-2-thiolato-<i>N</i>,<i>S</i>')(2,2'-bipyridine-<i>N</i>,<i>N</i>')cadmium(II)
Baggio, R.F.; Perec, M.; Garland, M.T.; Acta Crystallographica Section C 50 (1994) 1594–1596; doi:10.1107/S0108270194005019

data_2010075
_publ_section_title
Bis(1,3-benzothiazole-2-thiolato-<i>N</i>,<i>S</i>')(2,2'-bipyridine-<i>N</i>,<i>N</i>')cadmium(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1594
_journal_page_last               1596
_journal_paper_doi               10.1107/S0108270194005019
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Cd (C7 H4 N1 S2)2 (C10 H8 N2 )]'
_chemical_formula_structural     'C24 H16 Cd N4 S4'
_chemical_formula_sum            'C24 H16 Cd N4 S4'
_chemical_formula_weight         601.05
_chemical_name_common
;
Bis(2-mercaptobenzothiazolato)- 2-2'- bipyridine-cadmium(II)
;
_chemical_name_systematic
;
Bis(benzothiazole-2-thiolate)- 2-2'- bipyridine-cadmium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.411(4)
_cell_length_b                   8.5580(10)
_cell_length_c                   14.522(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     2408.6(7)
_computing_cell_refinement       'Siemens P3/P4-PC version V4.27 (1991)'
_computing_data_collection       'Siemens P3/P4-PC version V4.27 (1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick,1991)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick,1991)'
_computing_publication_material  'CIFTAB in SHELXL93 (Sheldrick,1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XS in SHELXTL/PC (Sheldrick,1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \q/2\q
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1665
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.7899
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green-yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.0342P)^2^], where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0833
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          1175
_reflns_number_total             1586
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1143.cif
_cod_data_source_block           cd_bpy
_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.

'_geom_torsion_publ_flag' value 'N' changed to 'n'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (61
time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H16 Cd1 N4 S4'
_cod_database_code               2010075