<i>meso</i>-3,3'-Bi(1,2,4-trithiacyclohex-5-enyl)
Shimizu, Toshio; Iwata, Kazuko; Kondo, Mitsuru; Kitagawa, Susumu; Kamigata, Nobumasa; Acta Crystallographica Section C 53 (1997) 748–749; doi:10.1107/S0108270197002230

data_2006171
_publ_section_title
;
 <i>meso</i>-3,3'-Bi(1,2,4-trithiacyclohex-5-enyl)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              748
_journal_page_last               749
_journal_paper_doi               10.1107/S0108270197002230
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C6 H6 S6'
_chemical_formula_sum            'C6 H6 S6'
_chemical_formula_weight         270.47
_chemical_melting_point          128.0(5)
_chemical_name_common            meso-3,3'-bi(1,2,4-trithiacyclohex-5-enyl)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.111(2)
_cell_length_b                   6.1460(10)
_cell_length_c                   10.2420(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      19.7
_cell_volume                     497.10(16)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Shelsrick, 1986)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0.29
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.901
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1073
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0286
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0345
_reflns_number_observed          1073
_reflns_number_total             1257
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            ab1429.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '127.5-128.5' was changed to
'128.0(5)' - the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '127.5-128.5' was changed to
'128.0(5)' - 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 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^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^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        497.10(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006171