Dichlorobis[1-methyl-3-(prop-2-enyl)imidazole-2(3<i>H</i>)-thione-<i>S</i>]zinc(II)
Williams, D. J.; Ly, T. A.; Mudge, J. W.; Pennington, W. T.; Schimek, G. L.; Acta Crystallographica Section C 53 (1997) 415–416; doi:10.1107/S0108270196013984

data_2006034
_publ_contact_author
;
Dr William T. Pennington
Department of Chemistry
Clemson University
Clemson
SC 29634-1905
USA
;
_publ_section_title
Dichlorobis[1-methyl-3-(prop-2-enyl)imidazole-2(3<i>H</i>)-thione-<i>S</i>]zinc(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              415
_journal_page_last               416
_journal_paper_doi               10.1107/S0108270196013984
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C14.04 H20.0 Cl1.99 N4.02 S2 Zn1'
_chemical_formula_iupac          '[Zn1 Cl2 (C7 H10 N2 S1)2]'
_chemical_formula_moiety         'Zn1 (S1 C7 H10 N2)2 Cl2'
_chemical_formula_sum            'C14 H20 Cl2 N4 S2 Zn'
_chemical_formula_weight         444.73
_chemical_melting_point          396.0(10)
_chemical_name_systematic
bis[1-methyl-3-(2-propenyl)-2(3H)-imidazolethione]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           'Cromer & Waber (1974)'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90
_cell_angle_beta                 116.625(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0082(8)
_cell_length_b                   10.803(1)
_cell_length_c                   14.581(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.74
_cell_measurement_theta_min      11.61
_cell_volume                     1972.6(3)
_computing_cell_refinement       'Rigaku AFC7 Software'
_computing_data_collection       'Rigaku AFC7 Software'
_computing_data_reduction        'TEXSAN (Swepston, 1993)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC-7 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '18 kW rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3833
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        +-2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.73
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   'empirical via \y scans (Sheldrick, 1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.85
_refine_ls_hydrogen_treatment    'H atoms calculated; U~H~ = 0.147(9) \%A^2^'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0431
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          1935
_reflns_number_total             3467
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            bk1301.cif
_cod_data_source_block           BD0437
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '395-397' was changed to '396.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1972.6(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H20 Cl2 N4 S2 Zn1'
_cod_database_code               2006034