Bis(2-amino-1,3-benzothiazole-κ<i>N</i>^3^)dichloridozinc(II) ethanol hemisolvate
Kim, Young-Inn; Kang, Sung Kwon; Acta Crystallographica Section E 68 (2012) m178–m179; doi:10.1107/S1600536812001560

data_2233645
_publ_section_title
;
 Bis(2-amino-1,3-benzothiazole-\k<i>N</i>^3^)dichloridozinc(II) ethanol
 hemisolvate
;
_journal_coeditor_code           TK5044
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m178
_journal_page_last               m179
_journal_paper_doi               10.1107/S1600536812001560
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn Cl2 (C7 H6 N2 S)2], 0.5C2 H6 O'
_chemical_formula_moiety         'C14 H12 Cl2 N4 S2 Zn, 0.5(C2 H6 O)'
_chemical_formula_sum            'C15 H15 Cl2 N4 O0.5 S2 Zn'
_chemical_formula_weight         459.72
_chemical_name_systematic
;
Bis(2-amino-1,3-benzothiazole-\k<i>N</i>^3^)dichloridozinc(II) ethanol
hemisolvate
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0129(10)
_cell_length_b                   11.6013(5)
_cell_length_c                   16.6025(8)
_cell_measurement_reflns_used    1986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      3.02
_cell_volume                     4047.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16706
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                2612
_reflns_number_total             4956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5044.cif
_cod_data_source_block           I
_cod_database_code               2233645
_cod_database_fobs_code          2233645