Zinc(II) Acetate Dihydrate
Ishioka, Tsutomu; Murata, Asami; Kitagawa, Yasuyuki; Nakamura, Kazuo T.; Acta Crystallographica Section C 53 (1997) 1029–1031; doi:10.1107/S0108270197004484

data_2006420
_publ_contact_author
;
TSUTOMU ISHIOKA
Department of Chemistry
Faculty of Science
Toyama University
Gofuku, Toyama 930, Japan
;
_publ_section_title
;
 Zinc(II) Acetate Dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1029
_journal_page_last               1031
_journal_paper_doi               10.1107/S0108270197004484
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Zn (C2 H3 O2)2 (H2 O)2]'
_chemical_formula_sum            'C4 H10 O6 Zn'
_chemical_formula_weight         219.50
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.88(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   14.394(3)
_cell_length_b                   5.330(2)
_cell_length_c                   10.962(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    292.0(10)
_cell_measurement_theta_max      79.92
_cell_measurement_theta_min      76.07
_cell_volume                     828.5(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992b)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'DIRDIF92 (PATTY) (Beurskens et al., 1992)'
_diffrn_ambient_temperature      19.0
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            764
_diffrn_reflns_theta_max         62.84
_diffrn_standards_decay_%        -0.54
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.0968
_exptl_absorpt_correction_T_max  0.359
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       plate
_exptl_crystal_F_000             448.00
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       none
_refine_ls_extinction_method
'Zachariasen type 2 Gaussian isotropic (Zachariasen, 1968)'
_refine_ls_goodness_of_fit_obs   2.280
_refine_ls_hydrogen_treatment    'H-atom parameters not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         659
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0600
_refine_ls_shift/esd_max         0.0240
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .1180
_reflns_number_total             738
_cod_data_source_file            oa1020.cif
_cod_data_source_block           zinc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 11 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        828.4(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C4 H10 O6 Zn1'
_cod_database_code               2006420