Preparation and Structural Characterization of the Charge-Transfer Complex (12[ane]S~4~.I~2~)~{∞~} (12[ane]S~4~ = 1,4,7,10-Tetrathiacyclododecane)
Baker, P. K.; Harris, S. D.; Durrant, M. C.; Hughes, D. L.; Richards, R. L.; Acta Crystallographica Section C 51 (1995) 697–700; doi:10.1107/S0108270194010267

data_2003352
_publ_section_title
;
 Preparation and Structural Characterization of the Charge-Transfer
 Complex (12[ane]S~4~.I~2~)~{\\infty ~} (12[ane]S~4~ =
 1,4,7,10-Tetrathiacyclododecane)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              697
_journal_page_last               700
_journal_paper_doi               10.1107/S0108270194010267
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'recrystallized from CH~2~Cl~2~'
_chemical_formula_moiety         'C8 H16 S4 , I2'
_chemical_formula_sum            'C8 H16 I2 S4'
_chemical_formula_weight         494.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.430(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.475(1)
_cell_length_b                   8.570(1)
_cell_length_c                   9.194(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     740.29(14)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1119
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        -14.8
_diffrn_standards_interval_time  166
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.72
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'very dark brown'
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_description       'small almost-square plates'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.57
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.66
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     90
_refine_ls_number_reflns         '863 [I>\s(I)]'
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          750
_reflns_number_total             961
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1090.cif
_cod_data_source_block           hu1090a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.002F^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)+0.002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        740.3
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003352