Structure of bis(2-aminothiazole)dichlorozinc(II)
Macíček, J.; Davarski, K.; Acta Crystallographica Section C 49 (1993) 592–593; doi:10.1107/S0108270192010382

data_2016894
_publ_contact_author
;
     Dr Josef Mac\'i\vcek
     Bulgarian Academy of Sciences
     Institute of Applied Mineralogy
     Rakovski str. 92
     1000 Sofia
     BULGARIA
;
_publ_section_title
;
 Structure of bis(2-aminothiazole)dichlorozinc(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              592
_journal_page_last               593
_journal_paper_doi               10.1107/S0108270192010382
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C6 H8 Cl2 N4 S2 Zn'
_chemical_formula_weight         336.56
_chemical_name_systematic        Bis(2-aminothiazole)dichlorozinc(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'as coded in SDP/PDP V3.0 (Enraf-Nonius, 1985)'
_audit_creation_method
'from SDP files using KAPPA (Mac\'i\vcek, 1992. Unpublished)'
_cell_angle_alpha                90
_cell_angle_beta                 91.963(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4569(8)
_cell_length_b                   10.0070(10)
_cell_length_c                   14.843(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      20.63
_cell_measurement_theta_min      18.95
_cell_volume                     1255.4(2)
_computing_cell_refinement       'CAD-4 v5.0 (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4 v5.0'
_computing_data_reduction        'SDP/PDP v3.0 (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\vcek, 1992)'
_computing_structure_refinement  'SDP/PDP v3.0'
_computing_structure_solution    'Patterson method'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'Continuous scan profiles'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2806
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.72
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'transparent brownish'
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.376
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1839
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.040*F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          1872
_reflns_number_total             2806
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            na1019.cif
_cod_data_source_block           na1019a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+(0.040*F)^2^]' 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)+(0.040*F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1255.5(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016894