Bis(2-aminobenzothiazole-κ<i>N</i>^1^)bis(thiocyanato-κ<i>N</i>)zinc(II)
Suh, Seung Wook; Kim, Chong-Hyeak; Kim, Inn Hoe; Acta Crystallographica Section E 65 (2009) m1054–; doi:10.1107/S1600536809030931

data_2223208
_publ_section_title
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 Bis(2-aminobenzothiazole-\k<i>N</i>^1^)bis(thiocyanato-\k<i>N</i>)zinc(II)
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_journal_coeditor_code           TK2521
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1054
_journal_paper_doi               10.1107/S1600536809030931
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (NCS)2 (C7 H6 N2 S)2]'
_chemical_formula_moiety         'C16 H12 N6 S4 Zn'
_chemical_formula_sum            'C16 H12 N6 S4 Zn'
_chemical_formula_weight         481.93
_chemical_name_systematic
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Bis(2-aminobenzothiazole-\k<i>N</i>^1^)bis(thiocyanato-\k<i>N</i>)zinc(II)
;
_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
_cell_angle_alpha                97.7350(10)
_cell_angle_beta                 107.3020(10)
_cell_angle_gamma                94.2320(10)
_cell_formula_units_Z            2
_cell_length_a                   8.43790(10)
_cell_length_b                   9.49000(10)
_cell_length_c                   13.3037(2)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.5
_cell_volume                     1000.52(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19351
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      1.59
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.030
_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^)+(0.0335P)^2^+0.3690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                4238
_reflns_number_total             4901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2521.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi scan' changed
to 'multi-scan' 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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' 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 
;
_cod_database_code               2223208
_cod_database_fobs_code          2223208