Bis(2-amino-1,3-benzothiazol-3-ium) tetrachloridozincate(II)
Kefi, Riadh; Jeanneau, Erwann; Lefebvre, Frédéric; Ben Nasr, Cherif; Acta Crystallographica Section E 67 (2011) m654–m655; doi:10.1107/S1600536811015753

data_2230512
_publ_section_title
;
 Bis(2-amino-1,3-benzothiazol-3-ium) tetrachloridozincate(II)
;
_journal_coeditor_code           VN2006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m654
_journal_page_last               m655
_journal_paper_doi               10.1107/S1600536811015753
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C7 H7 N2 S)2 [Zn Cl4]'
_chemical_formula_moiety         '2(C7 H7 N2 S +), Cl4 Zn 2-'
_chemical_formula_sum            'C14 H14 Cl4 N4 S2 Zn'
_chemical_formula_weight         509.61
_chemical_name_systematic
;
Bis(2-amino-1,3-benzothiazol-3-ium) tetrachloridozincate(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.2500(10)
_cell_angle_beta                 100.9300(10)
_cell_angle_gamma                92.4650(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5430(10)
_cell_length_b                   7.8280(10)
_cell_length_c                   17.109(2)
_cell_measurement_reflns_used    3221
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.3994
_cell_measurement_theta_min      3.4124
_cell_volume                     987.5(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10196
_diffrn_reflns_theta_full        26.223
_diffrn_reflns_theta_max         29.464
_diffrn_reflns_theta_min         3.419
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995),
implemented in <i>CrysAlis PRO</i> (Agilent,
2010)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.03
_refine_diff_density_min         -1.23
_refine_ls_extinction_coef       20(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9380
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.0005367
_refine_ls_shift/su_mean         0.0000227
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 0.230E+04 0.321E+04 0.179E+04 528.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1112
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                3630
_reflns_number_total             4685
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2006.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C14 H14 Cl4 N4 S2 Zn1'
_cod_database_code               2230512
_cod_database_fobs_code          2230512