5- and 7-dicyanomethylene-1,2-ethylenedithiocycloheptatrienes
Kubo, K.; Mori, A.; Takeshita, H.; Tsuzuki, H.; Acta Crystallographica Section C 50 (1994) 603–606; doi:10.1107/S0108270193009643

data_2009645
_publ_section_title
;
 5- and 7-dicyanomethylene-1,2-ethylenedithiocycloheptatrienes
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              603
_journal_page_last               606
_journal_paper_doi               10.1107/S0108270193009643
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H8 N2 S2'
_chemical_formula_weight         244.34
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 100.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.580(2)
_cell_length_b                   13.625(2)
_cell_length_c                   8.1190(10)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.40
_cell_measurement_theta_min      11.35
_cell_volume                     1149.5(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2102
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.90
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.377
_refine_ls_extinction_coef       'g = 4.78E-6'
_refine_ls_extinction_method     '|F~c~| = |F~o~|(1+gI~c~)'
_refine_ls_goodness_of_fit_obs   3.52
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1448
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4(F~o~)^2^/[\s(F~o~)^2^]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.097
_reflns_number_observed          1609
_reflns_number_total             1804
_reflns_observed_criterion       I~o~>3\s(I~o~)
_cod_data_source_file            oh1032.cif
_cod_data_source_block           oh1032_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4(F~o~)^2^/[\s(F~o~)^2^]^2^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4(F~o~)^2^/[\s(F~o~)^2^]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1149.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009645