<i>trans</i>-[2,3-Bis(methylthio)hexane-<i>S</i>,<i>S</i>']dichlorozinc(II), <i>trans</i>-[1,2-Bis(methylthio)cyclohexane-<i>S</i>,<i>S</i>']dichlorozinc(II) and <i>cis</i>-[5,6-Bis(methylthio)-1,3-cycloheptadiene-<i>S</i>,<i>S</i>']dichlorozinc(II)
Parvez, Masood; Mesher, Shaun T. E.; Clark, Peter D.; Acta Crystallographica Section C 53 (1997) 681–685; doi:10.1107/S0108270197002631

data_2006217
_publ_section_title
;<i>trans</i>-[2,3-Bis(methylthio)hexane-<i>S</i>,<i>S</i>']dichlorozinc(II),
 <i>trans</i>-[1,2-Bis(methylthio)cyclohexane-<i>S</i>,<i>S</i>']dichlorozinc(II)
 and
 <i>cis</i>-[5,6-Bis(methylthio)-1,3-cycloheptadiene-<i>S</i>,<i>S</i>']dichlorozinc(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              681
_journal_page_last               685
_journal_paper_doi               10.1107/S0108270197002631
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C9 H14 Cl2 S2 Zn '
_chemical_formula_iupac          '[Zn Cl2 (C9 H14 S2)]'
_chemical_formula_moiety         'C9 H14 Cl2 S2 Zn '
_chemical_formula_structural     'C9 H14 Cl2 S2 Zn '
_chemical_formula_sum            'C9 H14 Cl2 S2 Zn'
_chemical_formula_weight         322.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.15(2)
_cell_angle_beta                 93.67(3)
_cell_angle_gamma                103.66(4)
_cell_formula_units_Z            2
_cell_length_a                   7.513(6)
_cell_length_b                   12.044(7)
_cell_length_c                   7.470(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    200
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     651.6(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  ' SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      200
_diffrn_measurement_device       ' Rigaku AFC-6S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           ' Mo K\a '
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2485
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        1.35
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type
' empirical (North, Phillips & Mathews, 1968) '
_exptl_absorpt_process_details   ' \y scan (3 reflections ) '
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+( 0.0404P)^2^+1.1957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.109
_refine_ls_wR_factor_obs         .090
_reflns_number_observed          1531
_reflns_number_total             2296
_reflns_observed_criterion       'F > 4.0\s(F)'
_cod_data_source_file            fg1260.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(
0.0404P)^2^+1.1957P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+( 0.0404P)^2^+1.1957P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C9 H14 Cl2 S2 Zn '
_cod_database_code               2006217