Bis[bis(4-methylthiazolin-2-ylidene)gold(I)] Tetrachlorozincate Dichloromethane
Kruger, G. J.; Olivier, P. J.; Otte, R.; Raubenheimer, H. G.; Acta Crystallographica Section C 52 (1996) 1159–1161; doi:10.1107/S0108270195015514

data_2004896
_publ_contact_author
;
     Professor Dr. Gert. J. Kruger
     Rand Afrikaans University
     Department of Chemistry and Biochemistry
     P.O. Box 524
     Auckland Park
     2006
     Republic of South Africa
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_publ_section_title
;
 Bis[bis(4-methylthiazolin-2-ylidene)gold(I)] Tetrachlorozincate
 Dichloromethane
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1159
_journal_page_last               1161
_journal_paper_doi               10.1107/S0108270195015514
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Au (C4 H5 N S)2] '[Zn Cl4]0.5 , C0.5 H Cl''
_chemical_formula_moiety
'C8 H10 Au N2 S2 + 1, Cl2 Zn0.5 - 1, C0.5 H Cl'
_chemical_formula_structural     '[Au(CN(H)CCH3CHS)2][ZnCl4]0.5[CH2Cl2]0.5'
_chemical_formula_sum            'C8.5 H11 Au Cl3 N2 S2 Zn0.5'
_chemical_formula_weight         541.34
_chemical_melting_point          164.6(6)
_chemical_name_systematic
;
bis[bis(4-methylthiazolinylidene)gold(I)] tetrachlorozincate dichloromethane
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   12.464(3)
_cell_length_b                   14.934(3)
_cell_length_c                   17.460(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.7
_cell_measurement_theta_min      10.1
_cell_volume                     3250.0(12)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'ADDREF ABSORB SORTRF (Hall & Stewart, 1990)'
_computing_molecular_graphics
;
ORTEP (Hall & Stewart, 1990), SCHAKAL (Keller, 1988)
;
_computing_publication_material  'BONDLA CIFIO (Hall & Stewart, 1990)'
_computing_structure_refinement  'CRYLSQ (Hall & Stewart, 1990)'
_computing_structure_solution    'FOURR (Hall & Stewart, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD4F diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  .037
_diffrn_reflns_av_sigmaI/netI    .214
_diffrn_reflns_number            2492
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.5
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical, numerical intergration (Hall & Stewart, 1990)
;
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    2.21
_exptl_crystal_description       'orthorhombic prism'
_exptl_crystal_F_000             2024.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.393
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.587
_refine_ls_goodness_of_fit_obs   4.045
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     90
_refine_ls_number_reflns         959
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_obs          .050
_refine_ls_shift/esd_max         .031
_refine_ls_shift/esd_mean        .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .055
_refine_ls_wR_factor_obs         .054
_reflns_number_observed          1744
_reflns_number_total             1282
_reflns_observed_criterion       refl_observed_if_F____>5.000_sigma(F___)
_cod_data_source_file            kh1025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '164.0-165.2' was changed to
'164.6(6)' - the average value was taken and precision was
estimated.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' 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_original_cell_volume        3250.0(10)
_cod_database_code               2004896