2,5-Bis(methylthio)-7,7',8,8'-tetracyanoquinodimethane
Mizuguchi, J.; Zambounis, J.S.; Rihs, G.; Acta Crystallographica Section C 50 (1994) 2004–2007; doi:10.1107/S0108270194002635

data_2010342
_publ_section_title
;
 2,5-Bis(methylthio)-7,7',8,8'-tetracyanoquinodimethane
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2004
_journal_page_last               2007
_journal_paper_doi               10.1107/S0108270194002635
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H8 N4 S2'
_chemical_formula_weight         296.364
_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'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90.
_cell_angle_beta                 106.800(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.2080(10)
_cell_length_b                   5.3910(10)
_cell_length_c                   14.343(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      11
_cell_volume                     681.60(18)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2261
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      1.415
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1008
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1008
_reflns_number_total             1831
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh1091.cif
_cod_data_source_block           sh1091_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        681.6(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010342