Bis(μ-4-hydroxy-2-oxidobenzaldehyde 4-ethylthiosemicarbazone)-κ^4^<i>O</i>^2^,<i>N</i>^1^,<i>S</i>:<i>O</i>^2^;κ^4^<i>O</i>^2^:<i>O</i>^2^,<i>N</i>^1^,<i>S</i>-bis[chloridozinc(II)] dimethyl sulfoxide trisolvate
Tan, Kong Wai; Ng, Chew Hee; Maah, Mohd Jamil; Ng, Seik Weng; Acta Crystallographica Section E 65 (2009) m549–; doi:10.1107/S1600536809013385

data_2221824
_publ_section_title
;Bis(\m-4-hydroxy-2-oxidobenzaldehyde
 4-ethylthiosemicarbazone)-\k^4^<i>O</i>^2^,<i>N</i>^1^,<i>S</i>:<i>O</i>^2^;\k^4^<i>O</i>^2^:<i>O</i>^2^,<i>N</i>^1^,<i>S</i>-bis[chloridozinc(II)]
 dimethyl sulfoxide trisolvate
;
_journal_coeditor_code           TK2395
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m549
_journal_paper_doi               10.1107/S1600536809013385
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C10 H12 N3 O2 S)2 Cl2], 3C2 H6 O S'
_chemical_formula_moiety         'C20 H24 Cl2 N6 O4 S2 Zn2, 3(C2 H6 O S)'
_chemical_formula_sum            'C26 H42 Cl2 N6 O7 S5 Zn2'
_chemical_formula_weight         912.60
_chemical_name_systematic
;
Bis(\m-4-hydroxy-2-oxidobenzaldehyde
4-ethylthiosemicarbazone)-\k^4^<i>O</i>^2^,<i>N</i>^1^,<i>S</i>:<i>O</i>^2^;
\k^4^<i>O</i>^2^:<i>O</i>^2^,<i>N</i>^1^,<i>S</i>-bis[chloridozinc(II)]
dimethyl sulfoxide trisolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.4438(6)
_cell_angle_beta                 89.7703(7)
_cell_angle_gamma                83.4964(6)
_cell_formula_units_Z            2
_cell_length_a                   9.41510(10)
_cell_length_b                   12.4349(2)
_cell_length_c                   17.2423(2)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.4
_cell_volume                     1900.30(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17632
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.70
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8627
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+2.245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.125
_refine_ls_wR_factor_ref         0.134
_reflns_number_gt                7501
_reflns_number_total             8627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2395.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               2221824
_cod_database_fobs_code          2221824