Bis(7-amino-1,3-benzothiazole-κ<i>N</i>^3^)dichlorozinc(II)
Popović, Zora; Pavlović, Gordana; Soldin, Željka; Tralić-Kulenović, Vesna; Racané, Livio; Acta Crystallographica Section C 59 (2003) m4–m6; doi:10.1107/S0108270102020668

data_2013173
_publ_section_title
;
 Bis(7-amino-1,3-benzothiazole-\k<i>N</i>^3^)dichlorozinc(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m4
_journal_page_last               m6
_journal_paper_doi               10.1107/S0108270102020668
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn Cl2 (C7 H6 N2 S)~2~]'
_chemical_formula_moiety         'C14 H12 Cl2 N4 S2 Zn'
_chemical_formula_sum            'C14 H12 Cl2 N4 S2 Zn'
_chemical_formula_weight         436.67
_chemical_name_common            'bis(7-aminobenzothiazole)zinc(II) chloride'
_chemical_name_systematic
;
Bis(7-amino-1,3-benzothiazole-\kN^3^)dichlorozinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   mixed
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 91.587(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5620(7)
_cell_length_b                   11.4321(18)
_cell_length_c                   13.7109(13)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1654.9(3)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics
'PLATON98 (Spek, 1998) and XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Philips PW 1100 (upgraded by Stoe)'
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7185
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1995)'
_exptl_crystal_colour            green-grey
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.032
_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^)+(0.0322P)^2^+0.3308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.075
_reflns_number_gt                3220
_reflns_number_total             4795
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1531.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013173
_cod_database_fobs_code          2013173