Bis(μ-5-hydroxy-2-{[2-(<i>N</i>-phenylthiocarbamoyl)hydrazin-1-ylidene]methyl}phenolato)bis[chloridozinc(II)] <i>N</i>,<i>N</i>-dimethylformamide tetrasolvate
Tan, Kong Wai; Ng, Chew Hee; Maah, M. Jamil; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m569–; doi:10.1107/S1600536810014522

data_2225889
_publ_section_title
;
 Bis(\m-5-hydroxy-2-{[2-(<i>N</i>-phenylthiocarbamoyl)hydrazin-1-ylidene]methyl}phenolato)bis[chloridozinc(II)]
 <i>N</i>,<i>N</i>-dimethylformamide tetrasolvate
;
_journal_coeditor_code           HG2675
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m569
_journal_paper_doi               10.1107/S1600536810014522
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn2 (C14 H12 N3 O2 S)2 Cl2], 4C3 H7 N O'
_chemical_formula_moiety         'C28 H24 Cl2 N6 O4 S2 Zn2, 4(C3 H7 N O)'
_chemical_formula_sum            'C40 H52 Cl2 N10 O8 S2 Zn2'
_chemical_formula_weight         1066.68
_chemical_name_systematic
;
Bis(\m-5-hydroxy-2-{[2-(<i>N</i>-phenylthiocarbamoyl)hydrazin-1-
ylidene]methyl}phenolato)bis[chloridozinc(II)]
<i>N</i>,<i>N</i>-dimethylformamide
tetrasolvate
;
_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                64.941(3)
_cell_angle_beta                 81.213(3)
_cell_angle_gamma                89.103(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1913(4)
_cell_length_b                   17.6402(7)
_cell_length_c                   17.9597(7)
_cell_measurement_reflns_used    1271
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      2.3
_cell_volume                     2319.75(18)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15848
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.8595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8106
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0745P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                4918
_reflns_number_total             8106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2675.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 
;
_cod_original_cell_volume        2319.76(17)
_cod_database_code               2225889
_cod_database_fobs_code          2225889